MMsINC Database Search


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MMsINC code: MMs00023247

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(C(CCC)C)c1ccccc1

InChI:

InChI=1/C12H18O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-6,8-10,12-13H,3,7H2,1-2H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0935 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.91709	SlogP: 3.2517	Reactive groups: 0

Topological Properties
Globularity: 0.0959162	Sterimol/B1: 2.78241	Sterimol/B2: 3.4568	Sterimol/B3: 3.52836
Sterimol/B4: 3.69791	Sterimol/L: 13.5156

Surface and Volume Properties
Accessible surface: 410.596	Positive charged surface: 264.116	Negative charged surface: 146.48	Volume: 203.625
Hydrophobic surface: 333.684	Hydrophilic surface: 76.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.