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PUBCHEM-ZINC04760161

 MMsINC code: MMs03166955
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)=26.1158 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: 0.148722  Sterimol/B1: 2.35955  Sterimol/B2: 2.78982  Sterimol/B3: 3.80808
  Sterimol/B4: 5.29917  Sterimol/L: 10.0562 
 
 Surface and Volume Properties
  Accessible surface: 347.036  Positive charged surface: 219.647  Negative charged surface: 127.389  Volume: 146.5
  Hydrophobic surface: 154.49  Hydrophilic surface: 192.546
 
 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


MMs03166956
PUBCHEM-ZINC04760161