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PUBCHEM-ZINC04521885

 MMsINC code: MMs03127979
Type: Neutral
Formula: C16H15F3O8
SMILES:   FC(F)(F)C1=CC(Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2)=O
InChI:   InChI=1/C16H15F3O8/c17-16(18,19)8-4-11(21)26-9-3-6(1-2-7(8)9)25-15-14(24)13(23)12(22)10(5-20)27-15/h1-4,10,12-15,20,22-24H,5H2/t10-,12+,13+,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.282 g/mol  logS: -3.27601  SlogP: 0.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113904  Sterimol/B1: 2.90494  Sterimol/B2: 4.40791  Sterimol/B3: 5.17966
  Sterimol/B4: 5.29939  Sterimol/L: 14.7728 
 
 Surface and Volume Properties
  Accessible surface: 559.622  Positive charged surface: 315.337  Negative charged surface: 244.285  Volume: 298.25
  Hydrophobic surface: 225.936  Hydrophilic surface: 333.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.