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


ANALYTICONDISCOVERY-ZINC04222867

 MMsINC code: MMs00031368
Type: Neutral
Formula: C17H19F3N2O6
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(NC(=O)COC)C3OC2)=O)ccc1
InChI:   InChI=1/C17H19F3N2O6/c1-25-8-13(23)22-11-6-26-15-12(7-27-14(11)15)28-16(24)21-10-4-2-3-9(5-10)17(18,19)20/h2-5,11-12,14-15H,6-8H2,1H3,(H,21,24)(H,22,23)/t11-,12+,14+,15+/m0/s1

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)=114.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.341 g/mol  logS: -3.61851  SlogP: 1.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214326  Sterimol/B1: 2.72647  Sterimol/B2: 3.52889  Sterimol/B3: 3.62977
  Sterimol/B4: 4.74429  Sterimol/L: 22.5009 
 
 Surface and Volume Properties
  Accessible surface: 651.359  Positive charged surface: 419.583  Negative charged surface: 231.776  Volume: 332.5
  Hydrophobic surface: 411.884  Hydrophilic surface: 239.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.