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


PUBCHEM-ZINC04213854

 MMsINC code: MMs03101835
Type: Neutral
Formula: C23H40O6
SMILES:   OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C\C(O)C(OC)(CCCC)C
InChI:   InChI=1/C23H40O6/c1-5-6-15-23(2,29-4)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-3/h13-14,17-18,20-21,25-26H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,20-,21-,23-/m1/s1

Download   format file 
Drug Similarity  |  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)=83.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.567 g/mol  logS: -3.83491  SlogP: 3.5785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338152  Sterimol/B1: 2.46493  Sterimol/B2: 5.15649  Sterimol/B3: 6.06005
  Sterimol/B4: 6.14172  Sterimol/L: 24.0485 
 
 Surface and Volume Properties
  Accessible surface: 778.337  Positive charged surface: 616.893  Negative charged surface: 161.445  Volume: 431.625
  Hydrophobic surface: 589.069  Hydrophilic surface: 189.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.