MMsINC Database Search


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MMsINC code: MMs02367423

Type: Ionized
Formula: C₉H₅ClNO₂-

SMILES:

Clc1[nH]c2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/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)=25.0338 kcal/mol

Physical Properties
Molecular Weight: 194.597 g/mol	logS: -2.95018	SlogP: 1.1848	Reactive groups: 0

Topological Properties
Globularity: 0.00148956	Sterimol/B1: 2.097	Sterimol/B2: 2.13267	Sterimol/B3: 3.17862
Sterimol/B4: 5.27457	Sterimol/L: 10.7236

Surface and Volume Properties
Accessible surface: 346.603	Positive charged surface: 125.87	Negative charged surface: 215.364	Volume: 163.5
Hydrophobic surface: 240.016	Hydrophilic surface: 106.587

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:

MMs02367422
NCID-ZINC01761277