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PUBCHEM-ZINC06158058

 MMsINC code: MMs03569074
Type: Neutral
Formula: C7H13NO4
SMILES:   OC1C(O)C(=CC(N)C1O)CO
InChI:   InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=42.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.86401  SlogP: -2.6713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238321  Sterimol/B1: 2.89201  Sterimol/B2: 2.95139  Sterimol/B3: 3.7708
  Sterimol/B4: 5.09014  Sterimol/L: 8.90203 
 
 Surface and Volume Properties
  Accessible surface: 345.119  Positive charged surface: 265.152  Negative charged surface: 79.9668  Volume: 155.75
  Hydrophobic surface: 111.695  Hydrophilic surface: 233.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03569075
PUBCHEM-ZINC06158058