MMsINC Database Search


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

MMsINC code: MMs02676240

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O=C1CCC2(C(CC(CC2)C(O)(C)C)=C1C)C

InChI:

InChI=1/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,17H,5-9H2,1-4H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1388 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.54789	SlogP: 3.2431	Reactive groups: 1

Topological Properties
Globularity: 0.172547	Sterimol/B1: 2.12582	Sterimol/B2: 3.48102	Sterimol/B3: 3.59333
Sterimol/B4: 7.15849	Sterimol/L: 12.5034

Surface and Volume Properties
Accessible surface: 445.554	Positive charged surface: 299.926	Negative charged surface: 145.627	Volume: 252.875
Hydrophobic surface: 317.595	Hydrophilic surface: 127.959

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

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.