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


PUBCHEM-ZINC02023039

 MMsINC code: MMs02857113
Type: Neutral
Formula: C10H4O4
SMILES:   O=C1C2=C(C(=O)C=C1)C(=O)C=CC2=O
InChI:   InChI=1/C10H4O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4H

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)=27.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.138 g/mol  logS: -2.75026  SlogP: -0.301  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.2272e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09785  Sterimol/B3: 3.70685
  Sterimol/B4: 5.0471  Sterimol/L: 9.96195 
 
 Surface and Volume Properties
  Accessible surface: 333.796  Positive charged surface: 145.899  Negative charged surface: 187.897  Volume: 156.625
  Hydrophobic surface: 173.298  Hydrophilic surface: 160.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.