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PUBCHEM-ZINC06035978

 MMsINC code: MMs03505721
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(C(O)=O)C)C(=O)C(N)C
InChI:   InChI=1/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=29.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -0.34033  SlogP: -0.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153085  Sterimol/B1: 2.48633  Sterimol/B2: 2.54198  Sterimol/B3: 3.72425
  Sterimol/B4: 4.30344  Sterimol/L: 11.2696 
 
 Surface and Volume Properties
  Accessible surface: 356.034  Positive charged surface: 235.412  Negative charged surface: 120.622  Volume: 147.25
  Hydrophobic surface: 133.385  Hydrophilic surface: 222.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03505722
PUBCHEM-ZINC06035978