MMsINC Database Search


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

MMsINC code: MMs00745506

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCOc1ccccc1OCC

InChI:

InChI=1/C17H18Cl2O3/c1-2-20-16-6-3-4-7-17(16)22-11-5-10-21-15-9-8-13(18)12-14(15)19/h3-4,6-9,12H,2,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5717 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.32792	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.0091365	Sterimol/B1: 2.3773	Sterimol/B2: 2.37774	Sterimol/B3: 2.38053
Sterimol/B4: 8.57867	Sterimol/L: 18.9347

Surface and Volume Properties
Accessible surface: 625.87	Positive charged surface: 337.157	Negative charged surface: 288.713	Volume: 315.5
Hydrophobic surface: 590.519	Hydrophilic surface: 35.351

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.