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PUBCHEM-ZINC05502126

 MMsINC code: MMs03289320
Type: Ionized
Formula: C6H6F3N2O4-
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)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=45.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.118 g/mol  logS: -1.26287  SlogP: -1.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184123  Sterimol/B1: 2.5446  Sterimol/B2: 3.62935  Sterimol/B3: 4.50297
  Sterimol/B4: 4.8014  Sterimol/L: 9.6537 
 
 Surface and Volume Properties
  Accessible surface: 362.574  Positive charged surface: 130.411  Negative charged surface: 232.163  Volume: 157.25
  Hydrophobic surface: 45.1888  Hydrophilic surface: 317.3852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03289319
PUBCHEM-ZINC05502126