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PUBCHEM-ZINC05157081

 MMsINC code: MMs03213524
Type: Neutral
Formula: C7H15NO5
SMILES:   OC1C(O)C(O)(CC(N)C1O)CO
InChI:   InChI=1/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.38019  SlogP: -3.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217382  Sterimol/B1: 2.52703  Sterimol/B2: 2.91639  Sterimol/B3: 4.04803
  Sterimol/B4: 5.52008  Sterimol/L: 10.6426 
 
 Surface and Volume Properties
  Accessible surface: 355.421  Positive charged surface: 280.727  Negative charged surface: 74.6936  Volume: 168.375
  Hydrophobic surface: 125.207  Hydrophilic surface: 230.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03213525
PUBCHEM-ZINC05157081