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


ENAMINE-ZINC05607228

 MMsINC code: MMs01627126
Type: Neutral
Formula: C12H13F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCC(OC(C)C)=O)cc1
InChI:   InChI=1/C12H13F3N2O4/c1-7(2)21-11(18)6-16-9-4-3-8(12(13,14)15)5-10(9)17(19)20/h3-5,7,16H,6H2,1-2H3

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)=93.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.24 g/mol  logS: -4.09071  SlogP: 3.2886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381121  Sterimol/B1: 2.50401  Sterimol/B2: 3.19341  Sterimol/B3: 4.19015
  Sterimol/B4: 6.08543  Sterimol/L: 15.8403 
 
 Surface and Volume Properties
  Accessible surface: 513.934  Positive charged surface: 228.95  Negative charged surface: 284.984  Volume: 247.875
  Hydrophobic surface: 249.433  Hydrophilic surface: 264.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.