logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06041216

 MMsINC code: MMs02519419
Type: Neutral
Formula: C16H28O3
SMILES:   O1C(CC)(C(OC(CCC)C)=O)C12CC(CCC2)C
InChI:   InChI=1/C16H28O3/c1-5-8-13(4)18-14(17)16(6-2)15(19-16)10-7-9-12(3)11-15/h12-13H,5-11H2,1-4H3/t12-,13+,15+,16-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.4657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.397 g/mol  logS: -4.17694  SlogP: 3.8461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684119  Sterimol/B1: 3.02859  Sterimol/B2: 3.48878  Sterimol/B3: 3.83982
  Sterimol/B4: 5.82172  Sterimol/L: 15.1486 
 
 Surface and Volume Properties
  Accessible surface: 525.541  Positive charged surface: 388.534  Negative charged surface: 137.006  Volume: 289.125
  Hydrophobic surface: 420.97  Hydrophilic surface: 104.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.