MMsINC Database Search


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MMsINC code: MMs02878889

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(C(Cc1ccccc1)(C)C)C

InChI:

InChI=1/C12H18O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9907 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.14989	SlogP: 2.63607	Reactive groups: 0

Topological Properties
Globularity: 0.140955	Sterimol/B1: 2.71384	Sterimol/B2: 3.47684	Sterimol/B3: 3.89329
Sterimol/B4: 3.91965	Sterimol/L: 12.3822

Surface and Volume Properties
Accessible surface: 385.292	Positive charged surface: 237.646	Negative charged surface: 147.646	Volume: 199.75
Hydrophobic surface: 300.07	Hydrophilic surface: 85.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.