MMsINC Database Search


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MMsINC code: MMs00122354

Type: Ionized
Formula: C₁₃H₉ClNO₂-

SMILES:

Clc1nc(ccc1C(=O)[O-])-c1ccccc1C

InChI:

InChI=1/C13H10ClNO2/c1-8-4-2-3-5-9(8)11-7-6-10(13(16)17)12(14)15-11/h2-7H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.669 kcal/mol

Physical Properties
Molecular Weight: 246.673 g/mol	logS: -4.27124	SlogP: 2.07392	Reactive groups: 0

Topological Properties
Globularity: 0.0660888	Sterimol/B1: 2.15256	Sterimol/B2: 2.33518	Sterimol/B3: 4.57716
Sterimol/B4: 6.2049	Sterimol/L: 13.5677

Surface and Volume Properties
Accessible surface: 441.049	Positive charged surface: 180.761	Negative charged surface: 257.772	Volume: 222.125
Hydrophobic surface: 344.607	Hydrophilic surface: 96.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00122353
ASINEX-ZINC00349997