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MMsINC code: MMs00840727

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H19ClN2O3/c18-10-6-7-14-12(8-10)13(16(20-14)17(22)23)9-15(21)19-11-4-2-1-3-5-11/h6-8,11,20H,1-5,9H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.22372 kcal/mol

Physical Properties
Molecular Weight: 333.795 g/mol	logS: -4.47058	SlogP: 2.17617	Reactive groups: 0

Topological Properties
Globularity: 0.0894401	Sterimol/B1: 2.67202	Sterimol/B2: 4.73472	Sterimol/B3: 5.1028
Sterimol/B4: 5.61098	Sterimol/L: 15.7282

Surface and Volume Properties
Accessible surface: 547.023	Positive charged surface: 308.926	Negative charged surface: 233.1	Volume: 301.75
Hydrophobic surface: 429.045	Hydrophilic surface: 117.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00840726
CHEMDIV-ZINC00211873