MMsINC Database Search


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

MMsINC code: MMs00746014

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1ccc(OCCCCOc2ccc(cc2OC)CC=C)cc1

InChI:

InChI=1/C20H23ClO3/c1-3-6-16-7-12-19(20(15-16)22-2)24-14-5-4-13-23-18-10-8-17(21)9-11-18/h3,7-12,15H,1,4-6,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.717 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -5.9398	SlogP: 5.31507	Reactive groups: 0

Topological Properties
Globularity: 0.0155534	Sterimol/B1: 2.4991	Sterimol/B2: 2.77334	Sterimol/B3: 3.4142
Sterimol/B4: 8.14046	Sterimol/L: 22.0018

Surface and Volume Properties
Accessible surface: 673.687	Positive charged surface: 423.473	Negative charged surface: 250.214	Volume: 345.25
Hydrophobic surface: 606.314	Hydrophilic surface: 67.373

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.