MMsINC Database Search


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

MMsINC code: MMs01794555

Type: Neutral
Formula: C₁₇H₃₀O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1CCCCC)C

InChI:

InChI=1/C17H30O2/c1-5-6-7-8-15-16-12(2)9-13(3)17(10-18,11-19-15)14(16)4/h9,13-16,18H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3067 kcal/mol

Physical Properties
Molecular Weight: 266.425 g/mol	logS: -3.56068	SlogP: 3.7925	Reactive groups: 0

Topological Properties
Globularity: 0.164309	Sterimol/B1: 3.81414	Sterimol/B2: 4.5825	Sterimol/B3: 4.81124
Sterimol/B4: 6.01967	Sterimol/L: 14.1604

Surface and Volume Properties
Accessible surface: 523.044	Positive charged surface: 406.75	Negative charged surface: 116.294	Volume: 292.5
Hydrophobic surface: 411.78	Hydrophilic surface: 111.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.