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


PUBCHEM-ZINC03870063

 MMsINC code: MMs03079195
Type: Neutral
Formula: C7H8O6
SMILES:   O(C(=O)/C(=C/C(O)=O)/CC(O)=O)C
InChI:   InChI=1/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2-

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)=12.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.135 g/mol  logS: -0.38772  SlogP: -0.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123335  Sterimol/B1: 2.42928  Sterimol/B2: 2.88278  Sterimol/B3: 3.34671
  Sterimol/B4: 7.11508  Sterimol/L: 10.6777 
 
 Surface and Volume Properties
  Accessible surface: 365.487  Positive charged surface: 243.368  Negative charged surface: 122.119  Volume: 154
  Hydrophobic surface: 158.831  Hydrophilic surface: 206.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03079196
PUBCHEM-ZINC03870063