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


ENAMINE-ZINC03199460

 MMsINC code: MMs01303813
Type: Neutral
Formula: C11H8F3NO2
SMILES:   FC(F)(F)C(C(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/t9-/m1/s1

Download   format file 
Drug Similarity  |  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)=30.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.184 g/mol  logS: -2.6632  SlogP: 3.3183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135121  Sterimol/B1: 2.47118  Sterimol/B2: 3.57895  Sterimol/B3: 4.07398
  Sterimol/B4: 5.87878  Sterimol/L: 11.8017 
 
 Surface and Volume Properties
  Accessible surface: 400.019  Positive charged surface: 174.992  Negative charged surface: 220.838  Volume: 190.75
  Hydrophobic surface: 188.906  Hydrophilic surface: 211.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01303814
ENAMINE-ZINC03199460