MMsINC Database Search


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MMsINC code: MMs00681306

Type: Ionized
Formula: C₁₉H₁₃ClNO₄-

SMILES:

Clc1cc(NC(=O)COc2cc3c(cc2)cccc3)c(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14ClNO4/c20-14-6-8-16(19(23)24)17(10-14)21-18(22)11-25-15-7-5-12-3-1-2-4-13(12)9-15/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)=59.5494 kcal/mol

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

Topological Properties
Globularity: 0.0018173	Sterimol/B1: 2.38344	Sterimol/B2: 2.38902	Sterimol/B3: 4.83082
Sterimol/B4: 5.63797	Sterimol/L: 19.0305

Surface and Volume Properties
Accessible surface: 601.32	Positive charged surface: 263.181	Negative charged surface: 326.756	Volume: 317
Hydrophobic surface: 479.871	Hydrophilic surface: 121.449

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:

MMs00681305
CHEMBRIDGE-ZINC01178639