MMsINC Database Search


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

MMsINC code: MMs00046960

Type: Neutral
Formula: C₁₂H₁₆Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCC(OCC)OCC

InChI:

InChI=1/C12H16Cl2O3/c1-3-15-11(16-4-2)8-17-12-9(13)6-5-7-10(12)14/h5-7,11H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7962 kcal/mol

Physical Properties
Molecular Weight: 279.163 g/mol	logS: -3.72427	SlogP: 3.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0588265	Sterimol/B1: 2.31309	Sterimol/B2: 2.5193	Sterimol/B3: 3.89473
Sterimol/B4: 7.82127	Sterimol/L: 13.4555

Surface and Volume Properties
Accessible surface: 506.568	Positive charged surface: 293.602	Negative charged surface: 212.966	Volume: 253.25
Hydrophobic surface: 450.184	Hydrophilic surface: 56.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.