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MMsINC code: MMs03070271

Type: Ionized
Formula: C₁₇H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14ClNO2/c1-10-2-7-15-13(8-10)14(9-16(20)21)17(19-15)11-3-5-12(18)6-4-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4762 kcal/mol

Physical Properties
Molecular Weight: 298.749 g/mol	logS: -5.56949	SlogP: 3.08909	Reactive groups: 0

Topological Properties
Globularity: 0.0755412	Sterimol/B1: 3.40848	Sterimol/B2: 4.06457	Sterimol/B3: 4.98742
Sterimol/B4: 5.04909	Sterimol/L: 16.2396

Surface and Volume Properties
Accessible surface: 524.891	Positive charged surface: 242.925	Negative charged surface: 277.768	Volume: 276.25
Hydrophobic surface: 426.069	Hydrophilic surface: 98.822

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

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Parent related molecule:

MMs03070270
PUBCHEM-ZINC03752521