MMsINC Database Search


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MMsINC code: MMs00006336

Type: Ionized
Formula: C₉H₅ClNO₂-

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)[O-]

InChI:

InChI=1/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8029 kcal/mol

Physical Properties
Molecular Weight: 194.597 g/mol	logS: -2.79184	SlogP: 1.1848	Reactive groups: 0

Topological Properties
Globularity: 7.15903e-09	Sterimol/B1: 2.09701	Sterimol/B2: 2.09755	Sterimol/B3: 3.222
Sterimol/B4: 4.74707	Sterimol/L: 12.0421

Surface and Volume Properties
Accessible surface: 354.796	Positive charged surface: 126.309	Negative charged surface: 222.951	Volume: 162.125
Hydrophobic surface: 237.229	Hydrophilic surface: 117.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00006335
ACROSORGANICS-ZINC00164954