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


PUBCHEM-ZINC06343948

 MMsINC code: MMs03677592
Type: Neutral
Formula: C9H7O+
SMILES:   O=[C+]\C=C\c1ccccc1
InChI:   InChI=1/C9H7O/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/q+1/b7-4+

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)=90.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.154 g/mol  logS: -2.27003  SlogP: 1.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30281e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09893  Sterimol/B3: 3.53869
  Sterimol/B4: 4.14088  Sterimol/L: 11.9185 
 
 Surface and Volume Properties
  Accessible surface: 329.843  Positive charged surface: 165.554  Negative charged surface: 164.29  Volume: 139.25
  Hydrophobic surface: 231.519  Hydrophilic surface: 98.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.