MMsINC Database Search


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MMsINC code: MMs02878866

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1cc(ccc1C(C)C)C(C)C

InChI:

InChI=1/C12H18O/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5115 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.7182	SlogP: 3.639	Reactive groups: 0

Topological Properties
Globularity: 0.146789	Sterimol/B1: 2.23611	Sterimol/B2: 3.26269	Sterimol/B3: 4.44361
Sterimol/B4: 4.90588	Sterimol/L: 11.964

Surface and Volume Properties
Accessible surface: 415.378	Positive charged surface: 285.35	Negative charged surface: 130.028	Volume: 203.625
Hydrophobic surface: 294.783	Hydrophilic surface: 120.595

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.