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NCID-ZINC05541407

 MMsINC code: MMs02471997
Type: Neutral
Formula: C13H16N2O6
SMILES:   O=C1NC(=O)N(C=C1C)\C(=C\C(OCC)=O)\C(OCC)=O
InChI:   InChI=1/C13H16N2O6/c1-4-20-10(16)6-9(12(18)21-5-2)15-7-8(3)11(17)14-13(15)19/h6-7H,4-5H2,1-3H3,(H,14,17,19)/b9-6+

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Potential Energy
Epot(MMFF94)=41.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -2.36614  SlogP: 0.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484922  Sterimol/B1: 2.25645  Sterimol/B2: 2.8478  Sterimol/B3: 3.94519
  Sterimol/B4: 9.80695  Sterimol/L: 14.6602 
 
 Surface and Volume Properties
  Accessible surface: 540.055  Positive charged surface: 348.015  Negative charged surface: 192.041  Volume: 261.875
  Hydrophobic surface: 334.456  Hydrophilic surface: 205.599
 
 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.