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NCID-ZINC05541402

 MMsINC code: MMs02471995
Type: Neutral
Formula: C12H14N2O6
SMILES:   O=C1NC(=O)N(C=C1)\C(=C/C(OCC)=O)\C(OCC)=O
InChI:   InChI=1/C12H14N2O6/c1-3-19-10(16)7-8(11(17)20-4-2)14-6-5-9(15)13-12(14)18/h5-7H,3-4H2,1-2H3,(H,13,15,18)/b8-7-

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Potential Energy
Epot(MMFF94)=37.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.252 g/mol  logS: -2.34919  SlogP: 0.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809274  Sterimol/B1: 2.13427  Sterimol/B2: 3.57776  Sterimol/B3: 3.58999
  Sterimol/B4: 10.0105  Sterimol/L: 14.2016 
 
 Surface and Volume Properties
  Accessible surface: 517.382  Positive charged surface: 330.989  Negative charged surface: 186.393  Volume: 244.875
  Hydrophobic surface: 301.741  Hydrophilic surface: 215.641
 
 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.