MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00126061

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O1CCC2(CC1(C)C)CCC(=O)C=C2

InChI:

InChI=1/C12H18O2/c1-11(2)9-12(7-8-14-11)5-3-10(13)4-6-12/h3,5H,4,6-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6166 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -1.64072	SlogP: 2.4809	Reactive groups: 1

Topological Properties
Globularity: 0.389962	Sterimol/B1: 2.49859	Sterimol/B2: 2.69391	Sterimol/B3: 5.01031
Sterimol/B4: 5.73869	Sterimol/L: 10.8644

Surface and Volume Properties
Accessible surface: 380.596	Positive charged surface: 258.796	Negative charged surface: 121.8	Volume: 200.125
Hydrophobic surface: 286.623	Hydrophilic surface: 93.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.