MMsINC Database Search


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

MMsINC code: MMs00745197

Type: Neutral
Formula: C₁₈H₁₉ClO₃

SMILES:

Clc1ccccc1OCCOc1ccc(cc1OC)CC=C

InChI:

InChI=1/C18H19ClO3/c1-3-6-14-9-10-17(18(13-14)20-2)22-12-11-21-16-8-5-4-7-15(16)19/h3-5,7-10,13H,1,6,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4957 kcal/mol

Physical Properties
Molecular Weight: 318.8 g/mol	logS: -5.53626	SlogP: 4.53487	Reactive groups: 0

Topological Properties
Globularity: 0.0446128	Sterimol/B1: 2.30263	Sterimol/B2: 2.45949	Sterimol/B3: 5.24598
Sterimol/B4: 7.11474	Sterimol/L: 18.5991

Surface and Volume Properties
Accessible surface: 609.493	Positive charged surface: 380.24	Negative charged surface: 229.253	Volume: 310.625
Hydrophobic surface: 549.55	Hydrophilic surface: 59.943

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.