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


PUBCHEM-ZINC05159767

 MMsINC code: MMs03215546
Type: Neutral
Formula: C20H30O8
SMILES:   O1C(CCC(=O)CCC(OC(CCC(O)CCC1=O)CC(=O)C)=O)CC(=O)C
InChI:   InChI=1/C20H30O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h15,17-18,23H,3-12H2,1-2H3/t15-,17-,18+/m1/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)=129.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.452 g/mol  logS: -1.46055  SlogP: 1.8326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169309  Sterimol/B1: 4.13058  Sterimol/B2: 4.54079  Sterimol/B3: 4.57725
  Sterimol/B4: 7.75058  Sterimol/L: 15.2212 
 
 Surface and Volume Properties
  Accessible surface: 609.516  Positive charged surface: 395.784  Negative charged surface: 213.732  Volume: 375.5
  Hydrophobic surface: 470.455  Hydrophilic surface: 139.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.