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


NCID-ZINC05431138

 MMsINC code: MMs02460931
Type: Neutral
Formula: C13H20O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)CC1OC
InChI:   InChI=1/C13H20O8/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11/h10-13H,5-6H2,1-4H3/t10-,11-,12-,13-/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)=43.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.295 g/mol  logS: -1.35375  SlogP: 0.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152697  Sterimol/B1: 2.35988  Sterimol/B2: 5.24598  Sterimol/B3: 5.59289
  Sterimol/B4: 6.13889  Sterimol/L: 15.453 
 
 Surface and Volume Properties
  Accessible surface: 562.214  Positive charged surface: 391.137  Negative charged surface: 171.077  Volume: 274.375
  Hydrophobic surface: 439.598  Hydrophilic surface: 122.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.