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


CHEMBLOCK-ZINC00101622

 MMsINC code: MMs00497809
Type: Tautomer
Formula: C17H10F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C\1/N=C(OC/1=O)c1ccccc1
InChI:   InChI=1/C17H10F3NO2/c18-17(19,20)13-8-6-11(7-9-13)10-14-16(22)23-15(21-14)12-4-2-1-3-5-12/h1-10H/b14-10+

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)=96.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.266 g/mol  logS: -6.11356  SlogP: 4.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165725  Sterimol/B1: 2.63925  Sterimol/B2: 2.72266  Sterimol/B3: 3.56424
  Sterimol/B4: 4.15913  Sterimol/L: 17.4334 
 
 Surface and Volume Properties
  Accessible surface: 518.684  Positive charged surface: 226.829  Negative charged surface: 291.855  Volume: 268.125
  Hydrophobic surface: 351.284  Hydrophilic surface: 167.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00497808
CHEMBLOCK-ZINC00101622