MMsINC Database Search


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MMsINC code: MMs02306530

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1CC(COC1c1ccccc1)(CC)C

InChI:

InChI=1/C13H18O2/c1-3-13(2)9-14-12(15-10-13)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9185 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.79382	SlogP: 3.2438	Reactive groups: 0

Topological Properties
Globularity: 0.16028	Sterimol/B1: 2.06775	Sterimol/B2: 2.7535	Sterimol/B3: 4.60337
Sterimol/B4: 5.51272	Sterimol/L: 12.7891

Surface and Volume Properties
Accessible surface: 427.483	Positive charged surface: 287.366	Negative charged surface: 140.117	Volume: 217.875
Hydrophobic surface: 380.915	Hydrophilic surface: 46.568

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

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Ions/Tautomers related molecules: no related molecules available.