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


CHEMBRIDGE-ZINC04343656

 MMsINC code: MMs00768565
Type: Neutral
Formula: C18H17F3N2O4
SMILES:   FC(F)(F)C(O)(C(OCC)=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C18H17F3N2O4/c1-2-27-15(24)17(26,18(19,20)21)12-8-10-14(11-9-12)23-16(25)22-13-6-4-3-5-7-13/h3-11,26H,2H2,1H3,(H2,22,23,25)/t17-/m1/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)=106.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.338 g/mol  logS: -4.84144  SlogP: 4.375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492085  Sterimol/B1: 2.52422  Sterimol/B2: 3.24118  Sterimol/B3: 4.2225
  Sterimol/B4: 6.66601  Sterimol/L: 19.1183 
 
 Surface and Volume Properties
  Accessible surface: 622.182  Positive charged surface: 336.339  Negative charged surface: 285.844  Volume: 324.5
  Hydrophobic surface: 400.561  Hydrophilic surface: 221.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.