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NCID-ZINC01726312

 MMsINC code: MMs02350021
Type: Neutral
Formula: C5H6F3NO3
SMILES:   FC(F)(F)C(=O)NCC(OC)=O
InChI:   InChI=1/C5H6F3NO3/c1-12-3(10)2-9-4(11)5(6,7)8/h2H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.101 g/mol  logS: -1.25427  SlogP: 0.2578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398871  Sterimol/B1: 2.63832  Sterimol/B2: 2.63881  Sterimol/B3: 2.71252
  Sterimol/B4: 3.62523  Sterimol/L: 12.2888 
 
 Surface and Volume Properties
  Accessible surface: 339.103  Positive charged surface: 174.411  Negative charged surface: 164.693  Volume: 131.125
  Hydrophobic surface: 127.55  Hydrophilic surface: 211.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.