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PUBCHEM-ZINC06418436

 MMsINC code: MMs03719674
Type: Neutral
Formula: C16H16F2O8
SMILES:   Fc1c2OC(=O)C=C(c2cc(F)c1OC1OC(CO)C(O)C(O)C1O)C
InChI:   InChI=1/C16H16F2O8/c1-5-2-9(20)25-14-6(5)3-7(17)15(10(14)18)26-16-13(23)12(22)11(21)8(4-19)24-16/h2-3,8,11-13,16,19,21-23H,4H2,1H3/t8-,11+,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.292 g/mol  logS: -3.10379  SlogP: -0.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774978  Sterimol/B1: 2.46703  Sterimol/B2: 3.57505  Sterimol/B3: 4.74117
  Sterimol/B4: 6.35927  Sterimol/L: 15.1181 
 
 Surface and Volume Properties
  Accessible surface: 556.603  Positive charged surface: 352.144  Negative charged surface: 204.458  Volume: 298.125
  Hydrophobic surface: 329.484  Hydrophilic surface: 227.119
 
 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.