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


PUBCHEM-ZINC05131818

 MMsINC code: MMs03206716
Type: Ionized
Formula: C7H8O8-2
SMILES:   OC(C(O)CC(=O)C(=O)[O-])C(O)C(=O)[O-]
InChI:   InChI=1/C7H10O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,8,10-11H,1H2,(H,12,13)(H,14,15)/p-2/t2-,4-,5-/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)=53.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.133 g/mol  logS: 0.29123  SlogP: -5.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797238  Sterimol/B1: 2.7607  Sterimol/B2: 3.07427  Sterimol/B3: 3.54704
  Sterimol/B4: 3.90329  Sterimol/L: 13.0336 
 
 Surface and Volume Properties
  Accessible surface: 372.043  Positive charged surface: 163.01  Negative charged surface: 209.033  Volume: 165
  Hydrophobic surface: 73.8092  Hydrophilic surface: 298.2338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 4  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:  
   
Parent related molecule:


MMs03206715
PUBCHEM-ZINC05131818