MMsINC Database Search


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

MMsINC code: MMs02825638

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(CCc1ccccc1)(C)C)C(=O)C(C)C

InChI:

InChI=1/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8379 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.09517	SlogP: 3.59697	Reactive groups: 0

Topological Properties
Globularity: 0.0838161	Sterimol/B1: 2.42639	Sterimol/B2: 3.37892	Sterimol/B3: 3.73163
Sterimol/B4: 6.50108	Sterimol/L: 15.1443

Surface and Volume Properties
Accessible surface: 499.77	Positive charged surface: 324.614	Negative charged surface: 175.156	Volume: 260
Hydrophobic surface: 417.172	Hydrophilic surface: 82.598

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.