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PUBCHEM-ZINC06036037

 MMsINC code: MMs03505787
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1NC(CC(O)=O)C(=O)NC1C(C)C
InChI:   InChI=1/C9H14N2O4/c1-4(2)7-9(15)10-5(3-6(12)13)8(14)11-7/h4-5,7H,3H2,1-2H3,(H,10,15)(H,11,14)(H,12,13)/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -0.69303  SlogP: -0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22901  Sterimol/B1: 2.12717  Sterimol/B2: 3.44586  Sterimol/B3: 3.96602
  Sterimol/B4: 6.44408  Sterimol/L: 10.9864 
 
 Surface and Volume Properties
  Accessible surface: 393.667  Positive charged surface: 244.326  Negative charged surface: 149.341  Volume: 194.125
  Hydrophobic surface: 149.753  Hydrophilic surface: 243.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03505788
PUBCHEM-ZINC06036037