MMsINC Database Search


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

MMsINC code: MMs02218258

Type: Neutral
Formula: C₉H₅ClO₂

SMILES:

Clc1cc2C=CC(Oc2cc1)=O

InChI:

InChI=1/C9H5ClO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3486 kcal/mol

Physical Properties
Molecular Weight: 180.59 g/mol	logS: -3.50529	SlogP: 2.2722	Reactive groups: 0

Topological Properties
Globularity: 2.65516e-07	Sterimol/B1: 2.09709	Sterimol/B2: 2.09873	Sterimol/B3: 2.59714
Sterimol/B4: 5.31907	Sterimol/L: 11.0223

Surface and Volume Properties
Accessible surface: 337.803	Positive charged surface: 136.23	Negative charged surface: 201.573	Volume: 152.25
Hydrophobic surface: 271.523	Hydrophilic surface: 66.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.