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


PUBCHEM-ZINC01888877

 MMsINC code: MMs02828768
Type: Tautomer
Formula: C8H12O4
SMILES:   O(C(=O)CC/C(/O)=C\C(=O)C)C
InChI:   InChI=1/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h5,10H,3-4H2,1-2H3/b7-5+

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)=34.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.28116  SlogP: 0.9705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633054  Sterimol/B1: 2.21587  Sterimol/B2: 2.71457  Sterimol/B3: 2.99208
  Sterimol/B4: 6.41784  Sterimol/L: 12.2298 
 
 Surface and Volume Properties
  Accessible surface: 379.987  Positive charged surface: 255.901  Negative charged surface: 124.085  Volume: 164.375
  Hydrophobic surface: 271.519  Hydrophilic surface: 108.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02828764
PUBCHEM-ZINC01888877