MMsINC Database Search


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

MMsINC code: MMs03102276

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

OC1CCC2C3C(CCC12C)=C(CC)C(=O)CC3

InChI:

InChI=1/C16H24O2/c1-3-10-11-8-9-16(2)13(5-7-15(16)18)12(11)4-6-14(10)17/h12-13,15,18H,3-9H2,1-2H3/t12-,13+,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1008 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -2.52218	SlogP: 3.2431	Reactive groups: 1

Topological Properties
Globularity: 0.167405	Sterimol/B1: 2.12026	Sterimol/B2: 2.62413	Sterimol/B3: 4.6391
Sterimol/B4: 6.66087	Sterimol/L: 11.8061

Surface and Volume Properties
Accessible surface: 453.257	Positive charged surface: 329.438	Negative charged surface: 123.819	Volume: 258.625
Hydrophobic surface: 340.741	Hydrophilic surface: 112.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.