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MMsINC code: MMs00939716

Type: Ionized
Formula: C₁₅H₁₆ClN₂O₃-

SMILES:

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

InChI:

InChI=1/C15H17ClN2O3/c1-3-18(4-2)13(19)8-11-10-7-9(16)5-6-12(10)17-14(11)15(20)21/h5-7,17H,3-4,8H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5384 kcal/mol

Physical Properties
Molecular Weight: 307.757 g/mol	logS: -3.54787	SlogP: 1.59567	Reactive groups: 0

Topological Properties
Globularity: 0.0977105	Sterimol/B1: 2.50419	Sterimol/B2: 4.18782	Sterimol/B3: 4.54039
Sterimol/B4: 7.38643	Sterimol/L: 13.1748

Surface and Volume Properties
Accessible surface: 524.102	Positive charged surface: 274.421	Negative charged surface: 246.351	Volume: 283.75
Hydrophobic surface: 364.092	Hydrophilic surface: 160.01

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:

MMs00939715
CHEMDIV-ZINC04652871