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MMsINC code: MMs01043718

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-11-2-4-12(5-3-11)10-21-17(23)9-15-14-8-13(20)6-7-16(14)22-18(15)19(24)25/h2-8,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2092 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -5.24126	SlogP: 2.61849	Reactive groups: 0

Topological Properties
Globularity: 0.0416214	Sterimol/B1: 2.57709	Sterimol/B2: 4.48903	Sterimol/B3: 5.16047
Sterimol/B4: 6.4319	Sterimol/L: 17.6796

Surface and Volume Properties
Accessible surface: 593.906	Positive charged surface: 300.823	Negative charged surface: 287.567	Volume: 323.625
Hydrophobic surface: 465.771	Hydrophilic surface: 128.135

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

search links for this molecule:

Parent related molecule:

MMs01043717
CHEMDIV-ZINC06820550