MMsINC Database Search


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

MMsINC code: MMs02291434

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O1CC(COC1c1ccc(cc1)C)(CC)CC

InChI:

InChI=1/C15H22O2/c1-4-15(5-2)10-16-14(17-11-15)13-8-6-12(3)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.786 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.78296	SlogP: 3.94232	Reactive groups: 0

Topological Properties
Globularity: 0.105869	Sterimol/B1: 1.969	Sterimol/B2: 3.59858	Sterimol/B3: 3.6424
Sterimol/B4: 6.58258	Sterimol/L: 14.5598

Surface and Volume Properties
Accessible surface: 474.251	Positive charged surface: 325.002	Negative charged surface: 149.249	Volume: 250.875
Hydrophobic surface: 424.218	Hydrophilic surface: 50.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.