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NCID-ZINC04723149

 MMsINC code: MMs02398142
Type: Neutral
Formula: C8H14O6
SMILES:   O1C2(C(O)C(O)C(O)C(O)C2O)C1C
InChI:   InChI=1/C8H14O6/c1-2-8(14-2)6(12)4(10)3(9)5(11)7(8)13/h2-7,9-13H,1H3/t2-,3-,4-,5+,6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.194 g/mol  logS: 0.65463  SlogP: -3.038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32876  Sterimol/B1: 2.24062  Sterimol/B2: 4.08493  Sterimol/B3: 4.44557
  Sterimol/B4: 4.71018  Sterimol/L: 9.97362 
 
 Surface and Volume Properties
  Accessible surface: 361.003  Positive charged surface: 238.806  Negative charged surface: 122.197  Volume: 176.625
  Hydrophobic surface: 145.437  Hydrophilic surface: 215.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.