MMsINC Database Search


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

MMsINC code: MMs02311025

Type: Neutral
Formula: C₁₀H₁₀Cl₂O

SMILES:

Clc1cc(Cl)cc(C\C=C\C)c1O

InChI:

InChI=1/C10H10Cl2O/c1-2-3-4-7-5-8(11)6-9(12)10(7)13/h2-3,5-6,13H,4H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2941 kcal/mol

Physical Properties
Molecular Weight: 217.095 g/mol	logS: -3.98007	SlogP: 3.81757	Reactive groups: 0

Topological Properties
Globularity: 0.129272	Sterimol/B1: 2.44167	Sterimol/B2: 4.24864	Sterimol/B3: 4.32523
Sterimol/B4: 5.07764	Sterimol/L: 11.8892

Surface and Volume Properties
Accessible surface: 413.831	Positive charged surface: 191.757	Negative charged surface: 222.074	Volume: 194.25
Hydrophobic surface: 357.19	Hydrophilic surface: 56.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.