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MMsINC code: MMs00542780

Type: Ionized
Formula: C₁₃H₇ClNO₃-

SMILES:

Clc1cc2c(oc(C(=O)[O-])c2-n2cccc2)cc1

InChI:

InChI=1/C13H8ClNO3/c14-8-3-4-10-9(7-8)11(12(18-10)13(16)17)15-5-1-2-6-15/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4369 kcal/mol

Physical Properties
Molecular Weight: 260.656 g/mol	logS: -4.10836	SlogP: 2.2404	Reactive groups: 0

Topological Properties
Globularity: 0.0232131	Sterimol/B1: 2.67281	Sterimol/B2: 2.85455	Sterimol/B3: 3.17275
Sterimol/B4: 7.58967	Sterimol/L: 12.61

Surface and Volume Properties
Accessible surface: 437.587	Positive charged surface: 142.636	Negative charged surface: 289.583	Volume: 221.75
Hydrophobic surface: 311.376	Hydrophilic surface: 126.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00542779
CHEMBLOCK-ZINC04125061