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PUBCHEM-ZINC02539434

 MMsINC code: MMs02896423
Type: Neutral
Formula: C8H10N2O4
SMILES:   OC(=O)C(NC(=O)C=C)NC(=O)C=C
InChI:   InChI=1/C8H10N2O4/c1-3-5(11)9-7(8(13)14)10-6(12)4-2/h3-4,7H,1-2H2,(H,9,11)(H,10,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=21.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -0.80471  SlogP: -0.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111026  Sterimol/B1: 2.097  Sterimol/B2: 2.88398  Sterimol/B3: 3.40274
  Sterimol/B4: 7.51971  Sterimol/L: 12.406 
 
 Surface and Volume Properties
  Accessible surface: 411.677  Positive charged surface: 211.164  Negative charged surface: 200.513  Volume: 177.625
  Hydrophobic surface: 154.421  Hydrophilic surface: 257.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02896424
PUBCHEM-ZINC02539434