MMsINC Database Search


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MMsINC code: MMs03232636

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

Oc1c(cccc1COC(C)C)C(C)(C)C

InChI:

InChI=1/C14H22O2/c1-10(2)16-9-11-7-6-8-12(13(11)15)14(3,4)5/h6-8,10,15H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.123 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -3.49968	SlogP: 3.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0785024	Sterimol/B1: 2.84993	Sterimol/B2: 4.1844	Sterimol/B3: 4.30492
Sterimol/B4: 4.31937	Sterimol/L: 14.4226

Surface and Volume Properties
Accessible surface: 480.038	Positive charged surface: 326.723	Negative charged surface: 153.315	Volume: 244.25
Hydrophobic surface: 360.181	Hydrophilic surface: 119.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.