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


PUBCHEM-ZINC05112737

 MMsINC code: MMs03201153
Type: Neutral
Formula: C6H7F3N2O4
SMILES:   FC(F)(F)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C6H7F3N2O4/c7-6(8,9)5(15)11-1-3(12)10-2-4(13)14/h1-2H2,(H,10,12)(H,11,15)(H,13,14)

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)=60.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.126 g/mol  logS: -1.01451  SlogP: -0.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023138  Sterimol/B1: 2.63844  Sterimol/B2: 2.6387  Sterimol/B3: 2.775
  Sterimol/B4: 3.86723  Sterimol/L: 14.4505 
 
 Surface and Volume Properties
  Accessible surface: 391.021  Positive charged surface: 181.64  Negative charged surface: 209.381  Volume: 160.125
  Hydrophobic surface: 68.6507  Hydrophilic surface: 322.3703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03201154
PUBCHEM-ZINC05112737