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PUBCHEM-ZINC06091081

MMsINC code: MMs03537049

Type: Neutral
Formula: C₇H₅ClO₄

SMILES:

Clc1cc(C(O)=O)c(O)cc1O

InChI:

InChI=1/C7H5ClO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.566 g/mol	logS: -1.36467	SlogP: 1.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0144827	Sterimol/B1: 2.097	Sterimol/B2: 2.28404	Sterimol/B3: 3.53308
Sterimol/B4: 5.37188	Sterimol/L: 10.3219

Surface and Volume Properties
Accessible surface: 336.062	Positive charged surface: 164.813	Negative charged surface: 171.249	Volume: 145.375
Hydrophobic surface: 157.446	Hydrophilic surface: 178.616

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03537050
PUBCHEM-ZINC06091081