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PUBCHEM-ZINC05502126

 MMsINC code: MMs03289319
Type: Neutral
Formula: C6H7F3N2O4
SMILES:   FC(F)(F)C(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C6H7F3N2O4/c7-6(8,9)5(15)11-2(4(13)14)1-3(10)12/h2H,1H2,(H2,10,12)(H,11,15)(H,13,14)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.126 g/mol  logS: -1.00242  SlogP: -0.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115691  Sterimol/B1: 2.71673  Sterimol/B2: 3.41398  Sterimol/B3: 4.24045
  Sterimol/B4: 5.08585  Sterimol/L: 10.6606 
 
 Surface and Volume Properties
  Accessible surface: 374.991  Positive charged surface: 168.856  Negative charged surface: 206.135  Volume: 159.125
  Hydrophobic surface: 42.5978  Hydrophilic surface: 332.3932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03289320
PUBCHEM-ZINC05502126