MMsINC Database Search


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MMsINC code: MMs02545619

Type: Ionized
Formula: C₁₃H₁₀ClN₂O₃-

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)[O-]

InChI:

InChI=1/C13H11ClN2O3/c1-16-7-10(6-11(16)13(18)19)15-12(17)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7565 kcal/mol

Physical Properties
Molecular Weight: 277.687 g/mol	logS: -2.80916	SlogP: 1.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0212267	Sterimol/B1: 2.31645	Sterimol/B2: 2.5131	Sterimol/B3: 3.0497
Sterimol/B4: 6.04122	Sterimol/L: 16.3088

Surface and Volume Properties
Accessible surface: 484.366	Positive charged surface: 231.102	Negative charged surface: 253.264	Volume: 240
Hydrophobic surface: 333.267	Hydrophilic surface: 151.099

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

MMs02545618
OAKWOOD-ZINC02541364