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


NCID-ZINC05178379

 MMsINC code: MMs02445642
Type: Neutral
Formula: C4H4O2
SMILES:   O=C\C=C/C=O
InChI:   InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+

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)=4.90748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.074 g/mol  logS: -0.16146  SlogP: -0.0596  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.47418e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09726  Sterimol/B3: 2.55215
  Sterimol/B4: 3.39898  Sterimol/L: 9.16938 
 
 Surface and Volume Properties
  Accessible surface: 238.082  Positive charged surface: 130.822  Negative charged surface: 107.26  Volume: 82.875
  Hydrophobic surface: 103.668  Hydrophilic surface: 134.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.