MMsINC Database Search


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MMsINC code: MMs02347139

Type: Ionized
Formula: C₁₀H₅ClNO₂-

SMILES:

Clc1cc(nc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C10H6ClNO2/c11-7-5-9(10(13)14)12-8-4-2-1-3-6(7)8/h1-5H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.617 kcal/mol

Physical Properties
Molecular Weight: 206.608 g/mol	logS: -3.09048	SlogP: 1.2517	Reactive groups: 0

Topological Properties
Globularity: 1.92729e-08	Sterimol/B1: 2.09709	Sterimol/B2: 2.09783	Sterimol/B3: 4.35446
Sterimol/B4: 5.08438	Sterimol/L: 11.6886

Surface and Volume Properties
Accessible surface: 366.264	Positive charged surface: 134.414	Negative charged surface: 226.314	Volume: 173.125
Hydrophobic surface: 258.822	Hydrophilic surface: 107.442

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:

MMs02347138
NCID-ZINC01722733