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NCID-ZINC05924965

 MMsINC code: MMs02511972
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)=48.0741 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: 0.0834851  Sterimol/B1: 2.13463  Sterimol/B2: 3.60275  Sterimol/B3: 3.76472
  Sterimol/B4: 10.0254  Sterimol/L: 14.1955 
 
 Surface and Volume Properties
  Accessible surface: 522.058  Positive charged surface: 318.761  Negative charged surface: 203.297  Volume: 248.625
  Hydrophobic surface: 307.84  Hydrophilic surface: 214.218
 
 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.