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


PUBCHEM-ZINC05605483

 MMsINC code: MMs03322619
Type: Neutral
Formula: C9H12O6
SMILES:   O(C(=O)C\C(=C/C(OC)=O)\C(OC)=O)C
InChI:   InChI=1/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4-

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)=31.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.189 g/mol  logS: -1.21238  SlogP: -0.1781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110499  Sterimol/B1: 2.25215  Sterimol/B2: 3.04366  Sterimol/B3: 4.40216
  Sterimol/B4: 5.98431  Sterimol/L: 13.5042 
 
 Surface and Volume Properties
  Accessible surface: 437.418  Positive charged surface: 349.629  Negative charged surface: 87.7895  Volume: 193.125
  Hydrophobic surface: 341.993  Hydrophilic surface: 95.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.