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PUBCHEM-ZINC06036999

 MMsINC code: MMs03506975
Type: Neutral
Formula: C6H13NO4
SMILES:   OC(C(N)C(O)C=O)C(O)C
InChI:   InChI=1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=59.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.96596  SlogP: -2.3848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17355  Sterimol/B1: 2.98311  Sterimol/B2: 3.01279  Sterimol/B3: 3.65126
  Sterimol/B4: 3.91949  Sterimol/L: 11.1692 
 
 Surface and Volume Properties
  Accessible surface: 335.363  Positive charged surface: 230.469  Negative charged surface: 104.894  Volume: 149
  Hydrophobic surface: 123.422  Hydrophilic surface: 211.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.