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


PUBCHEM-ZINC03869244

 MMsINC code: MMs03078356
Type: Neutral
Formula: C6H8O7
SMILES:   OC(C(O)C(=O)CO)C(=O)C(O)=O
InChI:   InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/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)=50.2229 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: 0.107533  Sterimol/B1: 2.8398  Sterimol/B2: 3.1862  Sterimol/B3: 3.2451
  Sterimol/B4: 4.47291  Sterimol/L: 11.5545 
 
 Surface and Volume Properties
  Accessible surface: 350.324  Positive charged surface: 192.944  Negative charged surface: 157.38  Volume: 149.5
  Hydrophobic surface: 60.2281  Hydrophilic surface: 290.0959
 
 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


MMs03078357
PUBCHEM-ZINC03869244