MMsINC Database Search


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

MMsINC code: MMs00747260

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C)c1OCCCCOc1ccccc1OC

InChI:

InChI=1/C18H20Cl2O3/c1-13-11-14(19)12-15(20)18(13)23-10-6-5-9-22-17-8-4-3-7-16(17)21-2/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1198 kcal/mol

Physical Properties
Molecular Weight: 355.261 g/mol	logS: -5.36295	SlogP: 5.54842	Reactive groups: 0

Topological Properties
Globularity: 0.055854	Sterimol/B1: 2.1819	Sterimol/B2: 4.10083	Sterimol/B3: 5.83945
Sterimol/B4: 7.21905	Sterimol/L: 19.6735

Surface and Volume Properties
Accessible surface: 632.398	Positive charged surface: 361.048	Negative charged surface: 271.351	Volume: 330.375
Hydrophobic surface: 614.221	Hydrophilic surface: 18.177

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.