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PUBCHEM-ZINC04530820

 MMsINC code: MMs03129652
Type: Neutral
Formula: C15H18F3NO6
SMILES:   FC(F)(F)C(=O)NC1C(O)C(O)C(OC1OCc1ccccc1)CO
InChI:   InChI=1/C15H18F3NO6/c16-15(17,18)14(23)19-10-12(22)11(21)9(6-20)25-13(10)24-7-8-4-2-1-3-5-8/h1-5,9-13,20-22H,6-7H2,(H,19,23)/t9-,10+,11+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.304 g/mol  logS: -2.32123  SlogP: 0.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17884  Sterimol/B1: 3.49176  Sterimol/B2: 4.27196  Sterimol/B3: 5.952
  Sterimol/B4: 6.33278  Sterimol/L: 13.9708 
 
 Surface and Volume Properties
  Accessible surface: 576.973  Positive charged surface: 331.462  Negative charged surface: 245.511  Volume: 297
  Hydrophobic surface: 317.621  Hydrophilic surface: 259.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.