MMsINC Database Search


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

MMsINC code: MMs03765273

Type: Neutral
Formula: C₁₆H₃₀O₃

SMILES:

O(C(CCCC(CCC\C(=C/C(O)=O)\C)C)(C)C)C

InChI:

InChI=1/C16H30O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h12-13H,6-11H2,1-5H3,(H,17,18)/b14-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5866 kcal/mol

Physical Properties
Molecular Weight: 270.413 g/mol	logS: -4.39467	SlogP: 4.419	Reactive groups: 0

Topological Properties
Globularity: 0.0642382	Sterimol/B1: 2.36011	Sterimol/B2: 3.59115	Sterimol/B3: 3.59276
Sterimol/B4: 5.21156	Sterimol/L: 18.0496

Surface and Volume Properties
Accessible surface: 584.031	Positive charged surface: 431.834	Negative charged surface: 152.197	Volume: 302.625
Hydrophobic surface: 432.975	Hydrophilic surface: 151.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03765274
PUBCHEM-ZINC06491656