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:

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%