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


PUBCHEM-ZINC02584582

 MMsINC code: MMs02904635
Type: Ionized
Formula: C8H12O7-2
SMILES:   O(CC(=O)[O-])CCOCCOCC(=O)[O-]
InChI:   InChI=1/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

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)=78.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.177 g/mol  logS: -0.53104  SlogP: -3.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740459  Sterimol/B1: 2.2421  Sterimol/B2: 2.88017  Sterimol/B3: 3.93177
  Sterimol/B4: 4.41472  Sterimol/L: 15.7173 
 
 Surface and Volume Properties
  Accessible surface: 463.927  Positive charged surface: 290.6  Negative charged surface: 173.327  Volume: 188.875
  Hydrophobic surface: 243.318  Hydrophilic surface: 220.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02904634
PUBCHEM-ZINC02584582