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PUBCHEM-ZINC04760164

 MMsINC code: MMs03166957
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(C(NC(=O)C)C(O)=O)C
InChI:   InChI=1/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=27.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.10902  SlogP: -1.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180148  Sterimol/B1: 2.44489  Sterimol/B2: 2.88785  Sterimol/B3: 3.55461
  Sterimol/B4: 6.18558  Sterimol/L: 10.0504 
 
 Surface and Volume Properties
  Accessible surface: 338.968  Positive charged surface: 215.193  Negative charged surface: 123.775  Volume: 145
  Hydrophobic surface: 150.431  Hydrophilic surface: 188.537
 
 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


MMs03166958
PUBCHEM-ZINC04760164