MMsINC Database Search


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

MMsINC code: MMs03925629

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

OC1C2CCC(CC2)CCCC2CCC(CC1=O)CC2

InChI:

InChI=1/C18H30O2/c19-17-12-15-6-4-13(5-7-15)2-1-3-14-8-10-16(11-9-14)18(17)20/h13-16,18,20H,1-12H2/t13-,14-,15-,16+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.47 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -6.02053	SlogP: 4.1032	Reactive groups: 0

Topological Properties
Globularity: 0.29585	Sterimol/B1: 2.72566	Sterimol/B2: 2.96797	Sterimol/B3: 4.21355
Sterimol/B4: 6.58654	Sterimol/L: 11.0245

Surface and Volume Properties
Accessible surface: 458.052	Positive charged surface: 352.491	Negative charged surface: 105.561	Volume: 290.625
Hydrophobic surface: 389.056	Hydrophilic surface: 68.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.