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ENAMINE-ZINC05020038

 MMsINC code: MMs01576179
Type: Neutral
Formula: C13H16F2N2O3
SMILES:   FC(F)Oc1ccc(cc1)/C(=N\NC(OCC)=O)/CC
InChI:   InChI=1/C13H16F2N2O3/c1-3-11(16-17-13(18)19-4-2)9-5-7-10(8-6-9)20-12(14)15/h5-8,12H,3-4H2,1-2H3,(H,17,18)/b16-11+

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Potential Energy
Epot(MMFF94)=66.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.278 g/mol  logS: -2.81646  SlogP: 3.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303125  Sterimol/B1: 2.05286  Sterimol/B2: 2.55781  Sterimol/B3: 3.55822
  Sterimol/B4: 7.79189  Sterimol/L: 15.5994 
 
 Surface and Volume Properties
  Accessible surface: 529.446  Positive charged surface: 310.665  Negative charged surface: 218.781  Volume: 254.75
  Hydrophobic surface: 326.659  Hydrophilic surface: 202.787
 
 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.