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MMsINC code: MMs00916877

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C15H15ClN2O4/c16-9-1-2-12-10(7-9)11(14(17-12)15(20)21)8-13(19)18-3-5-22-6-4-18/h1-2,7,17H,3-6,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2365 kcal/mol

Physical Properties
Molecular Weight: 321.74 g/mol	logS: -3.18493	SlogP: 0.58607	Reactive groups: 0

Topological Properties
Globularity: 0.113986	Sterimol/B1: 3.12023	Sterimol/B2: 4.29277	Sterimol/B3: 4.58322
Sterimol/B4: 6.38154	Sterimol/L: 13.7377

Surface and Volume Properties
Accessible surface: 501.523	Positive charged surface: 287.244	Negative charged surface: 209.813	Volume: 277
Hydrophobic surface: 375.313	Hydrophilic surface: 126.21

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:

MMs00916876
CHEMDIV-ZINC03863294