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ALFAAESAR-ZINC00164654

MMsINC code: MMs00020541

Type: Ionized
Formula: C₈H₆ClO₃-

SMILES:

Clc1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.586 g/mol	logS: -2.3994	SlogP: 0.7121	Reactive groups: 0

Topological Properties
Globularity: 0.0586838	Sterimol/B1: 2.40355	Sterimol/B2: 2.87667	Sterimol/B3: 3.28587
Sterimol/B4: 5.69915	Sterimol/L: 11.1016

Surface and Volume Properties
Accessible surface: 345.087	Positive charged surface: 156.953	Negative charged surface: 188.134	Volume: 156.625
Hydrophobic surface: 254.072	Hydrophilic surface: 91.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00020540
ALFAAESAR-ZINC00164654