MMsINC Database Search


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MMsINC code: MMs03925446

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

O(C(C(C)c1ccccc1)CC)C

InChI:

InChI=1/C12H18O/c1-4-12(13-3)10(2)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3596 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.2933	SlogP: 3.2151	Reactive groups: 0

Topological Properties
Globularity: 0.175923	Sterimol/B1: 2.58044	Sterimol/B2: 4.13316	Sterimol/B3: 4.26761
Sterimol/B4: 4.30288	Sterimol/L: 12.2965

Surface and Volume Properties
Accessible surface: 403.133	Positive charged surface: 285.826	Negative charged surface: 117.307	Volume: 204.125
Hydrophobic surface: 362.363	Hydrophilic surface: 40.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.