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NCID-ZINC05924946

 MMsINC code: MMs02511963
Type: Neutral
Formula: C12H13FN2O6
SMILES:   FC1=CN(\C(=C\C(OCC)=O)\C(OCC)=O)C(=O)NC1=O
InChI:   InChI=1/C12H13FN2O6/c1-3-20-9(16)5-8(11(18)21-4-2)15-6-7(13)10(17)14-12(15)19/h5-6H,3-4H2,1-2H3,(H,14,17,19)/b8-5+

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Potential Energy
Epot(MMFF94)=49.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.242 g/mol  logS: -2.73843  SlogP: 0.4681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049437  Sterimol/B1: 2.74136  Sterimol/B2: 3.64385  Sterimol/B3: 3.96045
  Sterimol/B4: 8.61577  Sterimol/L: 15.0411 
 
 Surface and Volume Properties
  Accessible surface: 514.446  Positive charged surface: 307.312  Negative charged surface: 207.134  Volume: 246.375
  Hydrophobic surface: 304.802  Hydrophilic surface: 209.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.