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PUBCHEM-ZINC05413017

 MMsINC code: MMs03261119
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-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8293 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: 0.149774  Sterimol/B1: 2.6057  Sterimol/B2: 2.96447  Sterimol/B3: 3.32075
  Sterimol/B4: 5.70456  Sterimol/L: 10.0917 
 
 Surface and Volume Properties
  Accessible surface: 349.152  Positive charged surface: 265.904  Negative charged surface: 83.2478  Volume: 156
  Hydrophobic surface: 105.233  Hydrophilic surface: 243.919
 
 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


MMs03261120
PUBCHEM-ZINC05413017