MMsINC Database Search


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

MMsINC code: MMs00745908

Type: Neutral
Formula: C₁₈H₂₁ClO₄

SMILES:

Clc1ccccc1OCCOCCOc1ccc(OCC)cc1

InChI:

InChI=1/C18H21ClO4/c1-2-21-15-7-9-16(10-8-15)22-13-11-20-12-14-23-18-6-4-3-5-17(18)19/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5077 kcal/mol

Physical Properties
Molecular Weight: 336.815 g/mol	logS: -4.5345	SlogP: 4.2131	Reactive groups: 0

Topological Properties
Globularity: 0.063197	Sterimol/B1: 3.234	Sterimol/B2: 4.48612	Sterimol/B3: 4.69877
Sterimol/B4: 6.99126	Sterimol/L: 18.7816

Surface and Volume Properties
Accessible surface: 654.609	Positive charged surface: 418.173	Negative charged surface: 236.436	Volume: 324.625
Hydrophobic surface: 614.548	Hydrophilic surface: 40.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.