MMsINC Database Search


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MMsINC code: MMs03373680

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1c(cccc1CC(C)C)CC(C)C

InChI:

InChI=1/C14H22O/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11,15H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1598 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.43519	SlogP: 3.78914	Reactive groups: 0

Topological Properties
Globularity: 0.130417	Sterimol/B1: 2.86235	Sterimol/B2: 3.35909	Sterimol/B3: 3.92207
Sterimol/B4: 6.37414	Sterimol/L: 12.8445

Surface and Volume Properties
Accessible surface: 448.296	Positive charged surface: 311.108	Negative charged surface: 137.188	Volume: 237.875
Hydrophobic surface: 349.184	Hydrophilic surface: 99.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.