MMsINC Database Search


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MMsINC code: MMs02322627

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(CCc1ccccc1)(CC)C

InChI:

InChI=1/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0575 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.27533	SlogP: 2.78017	Reactive groups: 0

Topological Properties
Globularity: 0.0865256	Sterimol/B1: 2.74236	Sterimol/B2: 3.3878	Sterimol/B3: 3.65255
Sterimol/B4: 3.83764	Sterimol/L: 13.4946

Surface and Volume Properties
Accessible surface: 410.403	Positive charged surface: 259.749	Negative charged surface: 150.654	Volume: 202.875
Hydrophobic surface: 339.719	Hydrophilic surface: 70.684

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.