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


ENAMINE-ZINC01616666

 MMsINC code: MMs01242992
Type: Neutral
Formula: C4H6F3NO3
SMILES:   FC(F)(F)C(O)C(N)C(O)=O
InChI:   InChI=1/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/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)=50.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.09 g/mol  logS: -0.15819  SlogP: -0.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278451  Sterimol/B1: 2.56873  Sterimol/B2: 3.38834  Sterimol/B3: 3.43543
  Sterimol/B4: 3.94751  Sterimol/L: 9.1082 
 
 Surface and Volume Properties
  Accessible surface: 296.797  Positive charged surface: 134.263  Negative charged surface: 162.533  Volume: 117.625
  Hydrophobic surface: 30.973  Hydrophilic surface: 265.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01242993
ENAMINE-ZINC01616666