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


PUBCHEM-ZINC06060163

 MMsINC code: MMs03517941
Type: Ionized
Formula: C11H9O2-
SMILES:   O=C([O-])\C=C/C=C/c1ccccc1
InChI:   InChI=1/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/p-1/b8-4+,9-5-

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)=26.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.191 g/mol  logS: -3.25327  SlogP: 1.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110235  Sterimol/B1: 2.30308  Sterimol/B2: 2.50327  Sterimol/B3: 3.39894
  Sterimol/B4: 4.39726  Sterimol/L: 13.5815 
 
 Surface and Volume Properties
  Accessible surface: 391.882  Positive charged surface: 181.829  Negative charged surface: 210.052  Volume: 179.625
  Hydrophobic surface: 284.404  Hydrophilic surface: 107.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03517940
PUBCHEM-ZINC06060163