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


CHEMBRIDGE-ZINC04755489

 MMsINC code: MMs00784970
Type: Neutral
Formula: C20H13F3N2O3
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C20H13F3N2O3/c1-11-15(26)8-7-14-17(27)16(19(20(21,22)23)28-18(11)14)12-9-24-25(10-12)13-5-3-2-4-6-13/h2-10,26H,1H3

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)=101.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.329 g/mol  logS: -5.5935  SlogP: 4.85492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526408  Sterimol/B1: 2.72924  Sterimol/B2: 3.7167  Sterimol/B3: 4.60559
  Sterimol/B4: 5.79037  Sterimol/L: 17.8406 
 
 Surface and Volume Properties
  Accessible surface: 588.135  Positive charged surface: 289.379  Negative charged surface: 298.757  Volume: 324
  Hydrophobic surface: 407.457  Hydrophilic surface: 180.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.