MMsINC Database Search


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MMsINC code: MMs02357949

Type: Neutral
Formula: C₁₃H₈ClNO₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccccc1O

InChI:

InChI=1/C13H8ClNO2/c14-8-5-6-12-10(7-8)15-13(17-12)9-3-1-2-4-11(9)16/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.878 kcal/mol

Physical Properties
Molecular Weight: 245.665 g/mol	logS: -5.07289	SlogP: 3.8538	Reactive groups: 0

Topological Properties
Globularity: 0.00232104	Sterimol/B1: 2.13111	Sterimol/B2: 2.19347	Sterimol/B3: 2.5484
Sterimol/B4: 5.42861	Sterimol/L: 14.8581

Surface and Volume Properties
Accessible surface: 441.157	Positive charged surface: 214.804	Negative charged surface: 226.354	Volume: 213.625
Hydrophobic surface: 365.531	Hydrophilic surface: 75.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.