MMsINC Database Search


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MMsINC code: MMs00542779

Type: Neutral
Formula: C₁₃H₈ClNO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3982 kcal/mol

Physical Properties
Molecular Weight: 261.664 g/mol	logS: -3.84791	SlogP: 3.5751	Reactive groups: 0

Topological Properties
Globularity: 0.0713021	Sterimol/B1: 2.76946	Sterimol/B2: 3.06618	Sterimol/B3: 3.95848
Sterimol/B4: 7.66835	Sterimol/L: 12.1064

Surface and Volume Properties
Accessible surface: 443.457	Positive charged surface: 204.326	Negative charged surface: 234.597	Volume: 223
Hydrophobic surface: 323.524	Hydrophilic surface: 119.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00542780
CHEMBLOCK-ZINC04125061