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MMsINC code: MMs00967491

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-2-26-13-6-4-12(5-7-13)21-17(23)10-15-14-9-11(20)3-8-16(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)=27.3142 kcal/mol

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -5.20089	SlogP: 2.76467	Reactive groups: 0

Topological Properties
Globularity: 0.056433	Sterimol/B1: 2.66543	Sterimol/B2: 5.06029	Sterimol/B3: 5.10067
Sterimol/B4: 5.81265	Sterimol/L: 18.6591

Surface and Volume Properties
Accessible surface: 615.182	Positive charged surface: 316.11	Negative charged surface: 294.24	Volume: 331.625
Hydrophobic surface: 465.818	Hydrophilic surface: 149.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967490
CHEMDIV-ZINC04920347