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PUBCHEM-ZINC05132011

 MMsINC code: MMs03206956
Type: Neutral
Formula: C5H11NO4
SMILES:   OC(C(N)C=O)C(O)CO
InChI:   InChI=1/C5H11NO4/c6-3(1-7)5(10)4(9)2-8/h1,3-5,8-10H,2,6H2/t3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=54.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 1.29317  SlogP: -2.7733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203429  Sterimol/B1: 2.73557  Sterimol/B2: 2.95977  Sterimol/B3: 3.51569
  Sterimol/B4: 3.59852  Sterimol/L: 10.7977 
 
 Surface and Volume Properties
  Accessible surface: 320.392  Positive charged surface: 228.703  Negative charged surface: 91.6886  Volume: 134.125
  Hydrophobic surface: 94.7303  Hydrophilic surface: 225.6617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.