MMsINC Database Search


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MMsINC code: MMs02861409

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1cc(cc(c1)C)C(CCC)C

InChI:

InChI=1/C12H18O/c1-4-5-10(3)11-6-9(2)7-12(13)8-11/h6-8,10,13H,4-5H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7551 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -4.03165	SlogP: 3.60422	Reactive groups: 0

Topological Properties
Globularity: 0.142143	Sterimol/B1: 2.39748	Sterimol/B2: 3.8927	Sterimol/B3: 5.0246
Sterimol/B4: 5.40536	Sterimol/L: 12.7877

Surface and Volume Properties
Accessible surface: 422.315	Positive charged surface: 288.748	Negative charged surface: 133.567	Volume: 203.125
Hydrophobic surface: 329.434	Hydrophilic surface: 92.881

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.