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PUBCHEM-ZINC04096196

 MMsINC code: MMs03089783
Type: Neutral
Formula: C6H13NO6
SMILES:   OC(C(N)CO)C(O)C(O)C(O)=O
InChI:   InChI=1/C6H13NO6/c7-2(1-8)3(9)4(10)5(11)6(12)13/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.53242  SlogP: -3.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202218  Sterimol/B1: 2.65244  Sterimol/B2: 3.29655  Sterimol/B3: 3.77784
  Sterimol/B4: 5.05563  Sterimol/L: 10.5694 
 
 Surface and Volume Properties
  Accessible surface: 363.623  Positive charged surface: 243.946  Negative charged surface: 119.678  Volume: 163.125
  Hydrophobic surface: 71.9771  Hydrophilic surface: 291.6459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.