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


SIAL-ZINC02163721

 MMsINC code: MMs03913935
Type: Ionized
Formula: C6H4F3NO5-2
SMILES:   FC(F)(F)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H6F3NO5/c7-6(8,9)5(15)10-2(4(13)14)1-3(11)12/h2H,1H2,(H,10,15)(H,11,12)(H,13,14)/p-2/t2-/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)=66.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.094 g/mol  logS: -1.2406  SlogP: -2.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178812  Sterimol/B1: 2.55142  Sterimol/B2: 3.79072  Sterimol/B3: 3.90939
  Sterimol/B4: 4.91093  Sterimol/L: 9.661 
 
 Surface and Volume Properties
  Accessible surface: 350.341  Positive charged surface: 89.3206  Negative charged surface: 261.02  Volume: 150.875
  Hydrophobic surface: 40.5456  Hydrophilic surface: 309.7954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03913934
SIAL-ZINC02163721