MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00048200

Type: Neutral
Formula: C₁₂H₈ClNO₂

SMILES:

Clc1nccc(c1)C(Oc1ccccc1)=O

InChI:

InChI=1/C12H8ClNO2/c13-11-8-9(6-7-14-11)12(15)16-10-4-2-1-3-5-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3125 kcal/mol

Physical Properties
Molecular Weight: 233.654 g/mol	logS: -3.28635	SlogP: 2.9542	Reactive groups: 0

Topological Properties
Globularity: 0.0708178	Sterimol/B1: 3.01293	Sterimol/B2: 3.28095	Sterimol/B3: 3.37006
Sterimol/B4: 4.71629	Sterimol/L: 13.5385

Surface and Volume Properties
Accessible surface: 435.364	Positive charged surface: 210.591	Negative charged surface: 224.773	Volume: 207.5
Hydrophobic surface: 379.452	Hydrophilic surface: 55.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.