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PUBCHEM-ZINC03746201

 MMsINC code: MMs03068297
Type: Neutral
Formula: C19H16F3NO5
SMILES:   FC(F)(F)Oc1cc2c([nH]c(-c3cc(OC)ccc3OC)c2CC(O)=O)cc1
InChI:   InChI=1/C19H16F3NO5/c1-26-10-4-6-16(27-2)14(7-10)18-13(9-17(24)25)12-8-11(28-19(20,21)22)3-5-15(12)23-18/h3-8,23H,9H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.333 g/mol  logS: -5.39092  SlogP: 4.79767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146207  Sterimol/B1: 2.36149  Sterimol/B2: 4.95394  Sterimol/B3: 5.14049
  Sterimol/B4: 7.32628  Sterimol/L: 17.3232 
 
 Surface and Volume Properties
  Accessible surface: 611.485  Positive charged surface: 356.059  Negative charged surface: 251.332  Volume: 327.625
  Hydrophobic surface: 376.845  Hydrophilic surface: 234.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03068298
PUBCHEM-ZINC03746201