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PUBCHEM-ZINC05669548

 MMsINC code: MMs03341283
Type: Neutral
Formula: C8H12N2O6
SMILES:   O(C(=O)CNC(=O)C(=O)NCC(OC)=O)C
InChI:   InChI=1/C8H12N2O6/c1-15-5(11)3-9-7(13)8(14)10-4-6(12)16-2/h3-4H2,1-2H3,(H,9,13)(H,10,14)

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Potential Energy
Epot(MMFF94)=53.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: -0.75202  SlogP: -2.4352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109754  Sterimol/B1: 2.37476  Sterimol/B2: 2.37544  Sterimol/B3: 3.21211
  Sterimol/B4: 3.60135  Sterimol/L: 18.03 
 
 Surface and Volume Properties
  Accessible surface: 464.109  Positive charged surface: 345.908  Negative charged surface: 118.202  Volume: 199.875
  Hydrophobic surface: 258.001  Hydrophilic surface: 206.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.