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MMsINC code: MMs00086201

Type: Ionized
Formula: C₁₁H₅ClNO₄-

SMILES:

Clc1cc(N2C(=O)C=CC2=O)ccc1C(=O)[O-]

InChI:

InChI=1/C11H6ClNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7707 kcal/mol

Physical Properties
Molecular Weight: 250.617 g/mol	logS: -3.48709	SlogP: 0.1329	Reactive groups: 1

Topological Properties
Globularity: 0.00782834	Sterimol/B1: 2.63872	Sterimol/B2: 2.67008	Sterimol/B3: 2.83735
Sterimol/B4: 5.96764	Sterimol/L: 12.7604

Surface and Volume Properties
Accessible surface: 404.427	Positive charged surface: 130.522	Negative charged surface: 273.905	Volume: 197.75
Hydrophobic surface: 244.079	Hydrophilic surface: 160.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00086200
ASINEX-ZINC00181049