MMsINC Database Search


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MMsINC code: MMs02494087

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C1CC2(C(C=C1)=C(CCC2)C)C

InChI:

InChI=1/C12H16O/c1-9-4-3-7-12(2)8-10(13)5-6-11(9)12/h5-6H,3-4,7-8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.379 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.95063	SlogP: 3.0221	Reactive groups: 1

Topological Properties
Globularity: 0.248068	Sterimol/B1: 2.21588	Sterimol/B2: 3.42931	Sterimol/B3: 3.62341
Sterimol/B4: 6.4156	Sterimol/L: 10.3316

Surface and Volume Properties
Accessible surface: 369.813	Positive charged surface: 242.836	Negative charged surface: 126.977	Volume: 190.25
Hydrophobic surface: 306.877	Hydrophilic surface: 62.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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.