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MMsINC code: MMs00967615

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc(ccc2)CC)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-11-4-3-5-13(8-11)21-17(23)10-15-14-9-12(20)6-7-16(14)22-18(15)19(24)25/h3-9,22H,2,10H2,1H3,(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)=22.4066 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -5.81244	SlogP: 2.92834	Reactive groups: 0

Topological Properties
Globularity: 0.07929	Sterimol/B1: 2.42595	Sterimol/B2: 3.39063	Sterimol/B3: 5.20998
Sterimol/B4: 6.68343	Sterimol/L: 16.3367

Surface and Volume Properties
Accessible surface: 585.481	Positive charged surface: 291.081	Negative charged surface: 289.558	Volume: 324.125
Hydrophobic surface: 444.871	Hydrophilic surface: 140.61

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:

MMs00967614
CHEMDIV-ZINC04920641