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


IBS-ZINC01564969

 MMsINC code: MMs01771427
Type: Neutral
Formula: C5H8O7
SMILES:   OC(C(O)C(O)=O)C(O)C(O)=O
InChI:   InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/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)=39.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.112 g/mol  logS: 1.0254  SlogP: -2.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226598  Sterimol/B1: 2.91188  Sterimol/B2: 3.25171  Sterimol/B3: 3.62015
  Sterimol/B4: 3.86809  Sterimol/L: 9.91687 
 
 Surface and Volume Properties
  Accessible surface: 327.295  Positive charged surface: 187.078  Negative charged surface: 140.217  Volume: 135.875
  Hydrophobic surface: 38.2259  Hydrophilic surface: 289.0691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01771428
IBS-ZINC01564969