Molecular properties calculated by dProperties
dProperties calculates molecular properties, such as constitutional features (molecular weight, number of atoms, Hydrogen atoms, Carbon atoms, Nitrogen atoms, Oxygen atoms, halogen atoms, sp3 hybridized Carbon atoms), unsaturation count and index, hydrophilic factor, molar refractivity, topological polar surface area, Moriguchi octanol-water partition coefficient, Ghose-Crippen-Viswanadhan octanol-water partition coefficient, Surface areas, McGowan volume, van der Waals volume, packing density index, Verhaar base-line toxicities,
and drug-like indices (such as Lipinski Alert Index, Drug-like scores and Lead-like Scores, Unsat index, Dragon consensus drug-like score, property ranges).
The complete list of calculated properties is the following:
dProperties calculates molecular properties, such as constitutional features (molecular weight, number of atoms, Hydrogen atoms, Carbon atoms, Nitrogen atoms, Oxygen atoms, halogen atoms, sp3 hybridized Carbon atoms), unsaturation count and index, hydrophilic factor, molar refractivity, topological polar surface area, Moriguchi octanol-water partition coefficient, Ghose-Crippen-Viswanadhan octanol-water partition coefficient, Surface areas, McGowan volume, van der Waals volume, packing density index, Verhaar base-line toxicities,
and drug-like indices (such as Lipinski Alert Index, Drug-like scores and Lead-like Scores, Unsat index, Dragon consensus drug-like score, property ranges).
The complete list of calculated properties is the following:ID |
Property | Description |
1 |
MW | molecular weight |
2 |
nAT | number of atoms |
3 |
nBT | number of bonds |
4 |
RBN | number of rotatable bonds |
5 |
nDB | number of double bonds |
6 |
nAB | number of aromatic bonds |
7 |
nH | number of Hydrogen atoms |
8 |
nC | number of Carbon atoms |
9 |
nN | number of Nitrogen atoms |
10 |
nO | number of Oxygen atoms |
11 |
nHet | number of heteroatoms |
12 |
nX | number of halogen atoms |
13 |
nCIC | number of rings (cyclomatic number) |
14 |
nHDon | number of donor atoms for H-bonds (N and O) |
15 |
nHAcc | number of acceptor atoms for H-bonds (N,O,F) |
16 |
Uc | unsaturation count |
17 |
Ui | unsaturation index |
18 |
Hy | hydrophilic factor |
19 |
AMR | Ghose-Crippen molar refractivity |
20 |
TPSA(NO) | topological polar surface area using N,O polar contributions |
21 |
TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions |
22 |
MLOGP | Moriguchi octanol-water partition coeff. (logP) |
23 |
MLOGP2 | squared Moriguchi octanol-water partition coeff. (logP^2) |
24 |
ALOGP | Ghose-Crippen octanol-water partition coeff. (logP) |
25 |
ALOGP2 | squared Ghose-Crippen octanol-water partition coeff. (logP^2) |
26 |
SAtot | total surface area from P_VSA-like descriptors |
27 |
SAacc | surface area of acceptor atoms from P_VSA-like descriptors |
28 |
SAdon | surface area of donor atoms from P_VSA-like descriptors |
29 |
Vx | McGowan volume |
30 |
VvdwMG | van der Waals volume from McGowan volume |
31 |
VvdwZAZ | van der Waals volume from Zhao-Abraham-Zissimos equation |
32 |
PDI | packing density index |
33 |
BLTF96 | Verhaar Fish base-line toxicity from MLOGP (mmol/l) |
34 |
BLTD48 | Verhaar Daphnia base-line toxicity from MLOGP (mmol/l) |
35 |
BLTA96 | Verhaar Algae base-line toxicity from MLOGP (mmol/l) |
36 |
Ro5 | Lipinski Rule of 5 |
37 |
DLS_01 | modified drug-like score from Lipinski (4 rules) |
38 |
DLS_02 | modified drug-like score from Oprea et al. (6 rules) |
39 |
DLS_03 | modified drug-like score from Walters et al. (6 rules) |
40 |
DLS_04 | modified drug-like score from Chen et al. (7 rules) |
41 |
DLS_05 | modified drug-like score from Zheng et al. (2 rules) |
42 |
DLS_06 | modified drug-like score from Rishton (6 rules) |
43 |
DLS_07 | modified drug-like score from Veber et al. (2 rules) |
44 |
DLS_cons | DRAGON consensus drug-like score |
45 |
LLS_01 | modified lead-like score from Congreve et al. (6 rules) |
46 |
LLS_02 | modified lead-like score from Monge et al. (8 rules) |
47 |
CMC-80 | Ghose-Viswanadhan-Wendoloski CMC drug-like index at 80% |
48 |
CMC-50 | Ghose-Viswanadhan-Wendoloski CMC drug-like index at 50% |
49 |
Inflammat-80 | Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80% |
50 |
Inflammat-50 | Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50% |
51 |
Depressant-80 | Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80% |
52 |
Depressant-50 | Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50% |
53 |
Psychotic-80 | Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80% |
54 |
Psychotic-50 | Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50% |
55 |
Hypertens-80 | Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80% |
56 |
Hypertens-50 | Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50% |
57 |
Hypnotic-80 | Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80% |
58 |
Hypnotic-50 | Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50% |
59 |
Neoplastic-80 | Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80% |
60 |
Neoplastic-50 | Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50% |
61 |
Infective-80 | Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80% |
62 |
Infective-50 | Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% |