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


PUBCHEM-ZINC00195957

 MMsINC code: MMs02638331
Type: Neutral
Formula: C8H6F3NO2
SMILES:   FC(F)(F)c1ccccc1C(=O)NO
InChI:   InChI=1/C8H6F3NO2/c9-8(10,11)6-4-2-1-3-5(6)7(13)12-14/h1-4,14H,(H,12,13)

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)=68.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.135 g/mol  logS: -2.49694  SlogP: 2.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271495  Sterimol/B1: 2.55591  Sterimol/B2: 2.63709  Sterimol/B3: 2.64003
  Sterimol/B4: 6.36808  Sterimol/L: 10.7857 
 
 Surface and Volume Properties
  Accessible surface: 346.176  Positive charged surface: 137.901  Negative charged surface: 208.275  Volume: 153.125
  Hydrophobic surface: 151.063  Hydrophilic surface: 195.113
 
 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: no related molecules available.