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


NCID-ZINC01732850

 MMsINC code: MMs02355479
Type: Ionized
Formula: C8H11F3NO3-
SMILES:   FC(F)(F)C(=O)NC(CCCC)C(=O)[O-]
InChI:   InChI=1/C8H12F3NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/p-1/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)=51.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.174 g/mol  logS: -2.66181  SlogP: 0.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111229  Sterimol/B1: 2.98586  Sterimol/B2: 3.25397  Sterimol/B3: 3.50181
  Sterimol/B4: 6.57735  Sterimol/L: 11.4541 
 
 Surface and Volume Properties
  Accessible surface: 406.012  Positive charged surface: 182.217  Negative charged surface: 223.795  Volume: 181.125
  Hydrophobic surface: 156.998  Hydrophilic surface: 249.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02355478
NCID-ZINC01732850