MMsINC Database Search


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

MMsINC code: MMs03507512

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC(C)(C)C1CC2(CC1)C(CCC=C2C=O)C

InChI:

InChI=1/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3/t11-,12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1099 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.25522	SlogP: 3.099	Reactive groups: 1

Topological Properties
Globularity: 0.229664	Sterimol/B1: 2.46379	Sterimol/B2: 2.46796	Sterimol/B3: 5.20675
Sterimol/B4: 6.44107	Sterimol/L: 12.5145

Surface and Volume Properties
Accessible surface: 442.721	Positive charged surface: 324.616	Negative charged surface: 118.104	Volume: 251.25
Hydrophobic surface: 307.185	Hydrophilic surface: 135.536

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.