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PUBCHEM-ZINC05411378

 MMsINC code: MMs03260437
Type: Neutral
Formula: C8H19NO7
SMILES:   OC(C(O)C(O)C(O)CO)C(O)C(O)CN
InChI:   InChI=1/C8H19NO7/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3-8,10-16H,1-2,9H2/t3-,4+,5+,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=117.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.24 g/mol  logS: 2.13588  SlogP: -4.8972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657684  Sterimol/B1: 3.00876  Sterimol/B2: 3.04513  Sterimol/B3: 3.29499
  Sterimol/B4: 3.69179  Sterimol/L: 15.3159 
 
 Surface and Volume Properties
  Accessible surface: 432.666  Positive charged surface: 325.809  Negative charged surface: 106.856  Volume: 212.125
  Hydrophobic surface: 159.164  Hydrophilic surface: 273.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03260438
PUBCHEM-ZINC05411378