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


NCID-ZINC01728725

 MMsINC code: MMs02351997
Type: Ionized
Formula: C13H10F7N2O4-
SMILES:   FC(F)(C(Nc1ccc(cc1)C(=O)[O-])C([N+](=O)[O-])C)C(F)(F)C(F)(F)
F
InChI:   InChI=1/C13H11F7N2O4/c1-6(22(25)26)9(11(14,15)12(16,17)13(18,19)20)21-8-4-2-7(3-5-8)10(23)24/h2-6,9,21H,1H3,(H,23,24)/p-1/t6-,9-/m0/s1

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)=67.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.219 g/mol  logS: -4.98878  SlogP: 3.5884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164509  Sterimol/B1: 2.25097  Sterimol/B2: 3.83534  Sterimol/B3: 3.88792
  Sterimol/B4: 8.97003  Sterimol/L: 14.4481 
 
 Surface and Volume Properties
  Accessible surface: 511.861  Positive charged surface: 155.01  Negative charged surface: 356.851  Volume: 272.25
  Hydrophobic surface: 170.391  Hydrophilic surface: 341.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02351996
NCID-ZINC01728725