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PUBCHEM-ZINC06036993

 MMsINC code: MMs03506968
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)=52.9901 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: 0.202247  Sterimol/B1: 3.17079  Sterimol/B2: 3.19855  Sterimol/B3: 3.79376
  Sterimol/B4: 4.06869  Sterimol/L: 11.1796 
 
 Surface and Volume Properties
  Accessible surface: 338.938  Positive charged surface: 231.295  Negative charged surface: 107.643  Volume: 151
  Hydrophobic surface: 109.436  Hydrophilic surface: 229.502
 
 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.