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PUBCHEM-ZINC04544462

 MMsINC code: MMs03131699
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1N
InChI:   InChI=1/C6H13NO4/c1-2-3(8)4(9)5(10)6(7)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.8263  SlogP: -2.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283592  Sterimol/B1: 3.15127  Sterimol/B2: 3.1565  Sterimol/B3: 3.48165
  Sterimol/B4: 5.25862  Sterimol/L: 8.86347 
 
 Surface and Volume Properties
  Accessible surface: 331.683  Positive charged surface: 250.951  Negative charged surface: 80.7314  Volume: 145.5
  Hydrophobic surface: 132.145  Hydrophilic surface: 199.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.