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PUBCHEM-ZINC05473022

 MMsINC code: MMs03279460
Type: Neutral
Formula: C12H13F3N2O3
SMILES:   FC(F)(F)Oc1ccc(cc1)/C(=N\NC(OCC)=O)/C
InChI:   InChI=1/C12H13F3N2O3/c1-3-19-11(18)17-16-8(2)9-4-6-10(7-5-9)20-12(13,14)15/h4-7H,3H2,1-2H3,(H,17,18)/b16-8-

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Potential Energy
Epot(MMFF94)=79.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.241 g/mol  logS: -3.66977  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316474  Sterimol/B1: 2.91752  Sterimol/B2: 3.14525  Sterimol/B3: 3.86704
  Sterimol/B4: 5.07123  Sterimol/L: 16.7716 
 
 Surface and Volume Properties
  Accessible surface: 511.631  Positive charged surface: 263.629  Negative charged surface: 248.002  Volume: 242
  Hydrophobic surface: 297.492  Hydrophilic surface: 214.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.