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


NCID-ZINC01623530

 MMsINC code: MMs02270852
Type: Neutral
Formula: C11H9F6NO4
SMILES:   FC(F)(F)C(O)(CC(O)c1cc([N+](=O)[O-])ccc1)C(F)(F)F
InChI:   InChI=1/C11H9F6NO4/c12-10(13,14)9(20,11(15,16)17)5-8(19)6-2-1-3-7(4-6)18(21)22/h1-4,8,19-20H,5H2/t8-/m0/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)=96.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.184 g/mol  logS: -4.11134  SlogP: 3.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107617  Sterimol/B1: 2.46382  Sterimol/B2: 3.34349  Sterimol/B3: 3.71142
  Sterimol/B4: 6.49494  Sterimol/L: 13.4336 
 
 Surface and Volume Properties
  Accessible surface: 449.394  Positive charged surface: 128.403  Negative charged surface: 320.991  Volume: 228.375
  Hydrophobic surface: 148.143  Hydrophilic surface: 301.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.