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


PUBCHEM-ZINC06292525

 MMsINC code: MMs03659964
Type: Neutral
Formula: C8H13F3N2O3
SMILES:   FC(F)(F)C(=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/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)=55.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.197 g/mol  logS: -1.13861  SlogP: 0.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469472  Sterimol/B1: 2.59598  Sterimol/B2: 3.21163  Sterimol/B3: 3.4115
  Sterimol/B4: 3.79735  Sterimol/L: 14.9072 
 
 Surface and Volume Properties
  Accessible surface: 442.906  Positive charged surface: 242.209  Negative charged surface: 200.697  Volume: 197.125
  Hydrophobic surface: 137.345  Hydrophilic surface: 305.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.