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MMsINC code: MMs00496925

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1cc(NC(=O)CCc2ccccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6677 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.2624	SlogP: 2.27477	Reactive groups: 0

Topological Properties
Globularity: 0.0500339	Sterimol/B1: 3.63697	Sterimol/B2: 3.6463	Sterimol/B3: 4.62353
Sterimol/B4: 5.67884	Sterimol/L: 16.5621

Surface and Volume Properties
Accessible surface: 531.068	Positive charged surface: 244.065	Negative charged surface: 287.003	Volume: 274.125
Hydrophobic surface: 420.002	Hydrophilic surface: 111.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00496924
CHEMBLOCK-ZINC00094183