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


PUBCHEM-ZINC05962463

 MMsINC code: MMs03462727
Type: Neutral
Formula: C10H12O6
SMILES:   OC(=O)C(=O)C(\C=C\C(=O)C(C)C)=C(O)O
InChI:   InChI=1/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,13-14H,1-2H3,(H,15,16)/b4-3+

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)=65.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.2 g/mol  logS: -1.01978  SlogP: 0.749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109368  Sterimol/B1: 2.15066  Sterimol/B2: 4.78374  Sterimol/B3: 4.88797
  Sterimol/B4: 4.89937  Sterimol/L: 12.4246 
 
 Surface and Volume Properties
  Accessible surface: 426.575  Positive charged surface: 230.478  Negative charged surface: 196.096  Volume: 200
  Hydrophobic surface: 160.728  Hydrophilic surface: 265.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03462728
PUBCHEM-ZINC05962463