MMsINC Database Search


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MMsINC code: MMs02493843

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

OC1C2(CC(=CCC2CCC1=O)C)C

InChI:

InChI=1/C12H18O2/c1-8-3-4-9-5-6-10(13)11(14)12(9,2)7-8/h3,9,11,14H,4-7H2,1-2H3/t9-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4518 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -1.36866	SlogP: 2.0728	Reactive groups: 0

Topological Properties
Globularity: 0.222806	Sterimol/B1: 2.89283	Sterimol/B2: 3.38757	Sterimol/B3: 4.05856
Sterimol/B4: 4.66837	Sterimol/L: 11.1692

Surface and Volume Properties
Accessible surface: 383.907	Positive charged surface: 265.317	Negative charged surface: 118.59	Volume: 201
Hydrophobic surface: 279.907	Hydrophilic surface: 104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.