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


KEYORGANICS-ZINC00562679

 MMsINC code: MMs02093609
Type: Neutral
Formula: C9H6F3NO4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1)CC(O)=O
InChI:   InChI=1/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)

Download   format file 
Drug Similarity  |  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)=63.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.144 g/mol  logS: -3.26253  SlogP: 2.55217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925718  Sterimol/B1: 2.51087  Sterimol/B2: 2.64881  Sterimol/B3: 3.53922
  Sterimol/B4: 6.38372  Sterimol/L: 11.6569 
 
 Surface and Volume Properties
  Accessible surface: 389.315  Positive charged surface: 134.122  Negative charged surface: 255.193  Volume: 179.5
  Hydrophobic surface: 131.547  Hydrophilic surface: 257.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02093610
KEYORGANICS-ZINC00562679