MMsINC Database Search


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MMsINC code: MMs00599262

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OCc1c(CC)c(CO)c(cc1CC)CC

InChI:

InChI=1/C14H22O2/c1-4-10-7-11(5-2)14(9-16)12(6-3)13(10)8-15/h7,15-16H,4-6,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.624 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -3.89434	SlogP: 2.89111	Reactive groups: 0

Topological Properties
Globularity: 0.173794	Sterimol/B1: 2.23221	Sterimol/B2: 2.54542	Sterimol/B3: 4.96386
Sterimol/B4: 7.65302	Sterimol/L: 11.1684

Surface and Volume Properties
Accessible surface: 456.747	Positive charged surface: 321.387	Negative charged surface: 135.36	Volume: 243.625
Hydrophobic surface: 290.981	Hydrophilic surface: 165.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.