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


ACROSORGANICS-ZINC02539343

 MMsINC code: MMs00014063
Type: Neutral
Formula: C9H6F2O2
SMILES:   Fc1cc(F)ccc1\C=C\C(O)=O
InChI:   InChI=1/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

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)=22.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.141 g/mol  logS: -2.45006  SlogP: 2.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.33511e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.5271
  Sterimol/B4: 5.4925  Sterimol/L: 12.3854 
 
 Surface and Volume Properties
  Accessible surface: 348.195  Positive charged surface: 150.21  Negative charged surface: 197.985  Volume: 152.375
  Hydrophobic surface: 246.148  Hydrophilic surface: 102.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00014064
ACROSORGANICS-ZINC02539343