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


NCID-ZINC01568171

 MMsINC code: MMs02229115
Type: Ionized
Formula: C8H11F3NO3-
SMILES:   FC(F)(F)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/p-1/t4-,5+/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)=56.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.174 g/mol  logS: -2.34836  SlogP: 0.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235066  Sterimol/B1: 2.49306  Sterimol/B2: 3.22091  Sterimol/B3: 3.50508
  Sterimol/B4: 6.39831  Sterimol/L: 10.9023 
 
 Surface and Volume Properties
  Accessible surface: 388.421  Positive charged surface: 159.521  Negative charged surface: 228.9  Volume: 180.5
  Hydrophobic surface: 134.185  Hydrophilic surface: 254.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02229114
NCID-ZINC01568171