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BACHEM-ZINC04899709

 MMsINC code: MMs00485227
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NCC(=O)NC1CC(O)=O
InChI:   InChI=1/C6H8N2O4/c9-4-2-7-6(12)3(8-4)1-5(10)11/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=42.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.03772  SlogP: -1.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148802  Sterimol/B1: 2.56499  Sterimol/B2: 3.6735  Sterimol/B3: 3.85347
  Sterimol/B4: 4.72059  Sterimol/L: 10.4396 
 
 Surface and Volume Properties
  Accessible surface: 327.536  Positive charged surface: 204.689  Negative charged surface: 122.848  Volume: 138.5
  Hydrophobic surface: 88.7328  Hydrophilic surface: 238.8032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00485228
BACHEM-ZINC04899709