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MMsINC code: MMs00775187

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(C(=O)NCc2ccc(cc2)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H14ClNO4/c1-22-14-7-6-12(17)8-13(14)15(19)18-9-10-2-4-11(5-3-10)16(20)21/h2-8H,9H2,1H3,(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)=55.7488 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.31343	SlogP: 1.9085	Reactive groups: 0

Topological Properties
Globularity: 0.079267	Sterimol/B1: 2.56402	Sterimol/B2: 3.70769	Sterimol/B3: 3.87826
Sterimol/B4: 8.28615	Sterimol/L: 15.7874

Surface and Volume Properties
Accessible surface: 551.848	Positive charged surface: 278.35	Negative charged surface: 273.498	Volume: 284.5
Hydrophobic surface: 411.032	Hydrophilic surface: 140.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00775186
CHEMBRIDGE-ZINC04662387