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PUBCHEM-ZINC05274049

 MMsINC code: MMs03229270
Type: Neutral
Formula: C6H13O8PS
SMILES:   S1C(COP(O)(O)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H13O8PS/c7-3-2(1-14-15(11,12)13)16-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-18.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.202 g/mol  logS: 0.61313  SlogP: -3.458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182887  Sterimol/B1: 2.36486  Sterimol/B2: 4.25826  Sterimol/B3: 4.84099
  Sterimol/B4: 4.94059  Sterimol/L: 11.2748 
 
 Surface and Volume Properties
  Accessible surface: 433.307  Positive charged surface: 270.734  Negative charged surface: 162.573  Volume: 202.375
  Hydrophobic surface: 97.1256  Hydrophilic surface: 336.1814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03229271
PUBCHEM-ZINC05274049