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PUBCHEM-ZINC02046896

 MMsINC code: MMs02865171
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)=50.3928 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: 0.32151  Sterimol/B1: 3.10024  Sterimol/B2: 3.26559  Sterimol/B3: 3.85322
  Sterimol/B4: 4.93128  Sterimol/L: 9.33469 
 
 Surface and Volume Properties
  Accessible surface: 345.164  Positive charged surface: 269.102  Negative charged surface: 76.0618  Volume: 156.25
  Hydrophobic surface: 108.919  Hydrophilic surface: 236.245
 
 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


MMs02865172
PUBCHEM-ZINC02046896