MMsINC Database Search


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

MMsINC code: MMs00005010

Type: Neutral
Formula: C₇H₄Cl₂O₂

SMILES:

Clc1cc(Cl)cc(C=O)c1O

InChI:

InChI=1/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1508 kcal/mol

Physical Properties
Molecular Weight: 191.013 g/mol	logS: -2.49762	SlogP: 2.5115	Reactive groups: 1

Topological Properties
Globularity: 0.0116424	Sterimol/B1: 2.16126	Sterimol/B2: 2.23212	Sterimol/B3: 2.91075
Sterimol/B4: 6.39637	Sterimol/L: 9.25109

Surface and Volume Properties
Accessible surface: 334.034	Positive charged surface: 121.858	Negative charged surface: 212.176	Volume: 148.25
Hydrophobic surface: 234.547	Hydrophilic surface: 99.487

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.