MMsINC Database Search


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MMsINC code: MMs00794040

Type: Ionized
Formula: C₁₉H₁₃ClNO₄-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)COc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H14ClNO4/c20-13-8-9-16(15(10-13)19(23)24)21-18(22)11-25-17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8413 kcal/mol

Physical Properties
Molecular Weight: 354.769 g/mol	logS: -6.27371	SlogP: 2.8742	Reactive groups: 0

Topological Properties
Globularity: 0.00214326	Sterimol/B1: 2.38424	Sterimol/B2: 2.38931	Sterimol/B3: 3.25749
Sterimol/B4: 6.82351	Sterimol/L: 18.5871

Surface and Volume Properties
Accessible surface: 583.522	Positive charged surface: 255.625	Negative charged surface: 317.528	Volume: 316
Hydrophobic surface: 468.057	Hydrophilic surface: 115.465

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:

MMs00794039
CHEMBRIDGE-ZINC04826047