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


ANALYTICONDISCOVERY-ZINC05399376

 MMsINC code: MMs00036320
Type: Neutral
Formula: C14H15F3N2O4
SMILES:   FC(F)(F)c1ccc(NC(=O)NC2C3OCC(O)C3OC2)cc1
InChI:   InChI=1/C14H15F3N2O4/c15-14(16,17)7-1-3-8(4-2-7)18-13(21)19-9-5-22-12-10(20)6-23-11(9)12/h1-4,9-12,20H,5-6H2,(H2,18,19,21)/t9-,10+,11+,12+/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)=91.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.278 g/mol  logS: -2.86516  SlogP: 1.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385071  Sterimol/B1: 2.54544  Sterimol/B2: 2.93151  Sterimol/B3: 3.90754
  Sterimol/B4: 5.26698  Sterimol/L: 17.5094 
 
 Surface and Volume Properties
  Accessible surface: 535.833  Positive charged surface: 318.098  Negative charged surface: 217.735  Volume: 268.5
  Hydrophobic surface: 297.253  Hydrophilic surface: 238.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.