MMsINC Database Search


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MMsINC code: MMs02890167

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C17H12ClNO2/c1-10-5-7-11(8-6-10)15-9-13(17(20)21)12-3-2-4-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4368 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.80666	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0154706	Sterimol/B1: 2.53492	Sterimol/B2: 2.87073	Sterimol/B3: 5.2678
Sterimol/B4: 5.8935	Sterimol/L: 15.2412

Surface and Volume Properties
Accessible surface: 507.838	Positive charged surface: 216.553	Negative charged surface: 280.309	Volume: 270.25
Hydrophobic surface: 410.04	Hydrophilic surface: 97.798

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:

MMs02890166
PUBCHEM-ZINC02505821