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


PUBCHEM-ZINC01529995

 MMsINC code: MMs02813193
Type: Neutral
Formula: C6H8O7
SMILES:   OC(C(O)CO)C(=O)C(=O)C(O)=O
InChI:   InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/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)=50.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.35854  SlogP: -3.0767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0918836  Sterimol/B1: 2.7605  Sterimol/B2: 3.01637  Sterimol/B3: 3.45324
  Sterimol/B4: 4.03842  Sterimol/L: 12.1136 
 
 Surface and Volume Properties
  Accessible surface: 353.148  Positive charged surface: 204.626  Negative charged surface: 148.522  Volume: 148.625
  Hydrophobic surface: 63.8325  Hydrophilic surface: 289.3155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02813194
PUBCHEM-ZINC01529995