MMsINC Database Search


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

MMsINC code: MMs02751788

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O1c2c(C=CC13CCCCC3)cc1c(c2)cccc1

InChI:

InChI=1/C18H18O/c1-4-9-18(10-5-1)11-8-16-12-14-6-2-3-7-15(14)13-17(16)19-18/h2-3,6-8,11-13H,1,4-5,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1692 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -5.4125	SlogP: 4.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0761254	Sterimol/B1: 3.47194	Sterimol/B2: 3.61443	Sterimol/B3: 3.99075
Sterimol/B4: 5.2781	Sterimol/L: 13.9586

Surface and Volume Properties
Accessible surface: 476.538	Positive charged surface: 300.734	Negative charged surface: 164.732	Volume: 260.5
Hydrophobic surface: 465.727	Hydrophilic surface: 10.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.