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PUBCHEM-ZINC06564132

 MMsINC code: MMs03798256
Type: Neutral
Formula: C16H16F6N2O2
SMILES:   FC(F)(F)c1cc(NC(=O)C(N\C=C\C(=O)C(F)(F)F)C(C)C)ccc1
InChI:   InChI=1/C16H16F6N2O2/c1-9(2)13(23-7-6-12(25)16(20,21)22)14(26)24-11-5-3-4-10(8-11)15(17,18)19/h3-9,13,23H,1-2H3,(H,24,26)/b7-6+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.304 g/mol  logS: -4.82812  SlogP: 4.6346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674446  Sterimol/B1: 2.49512  Sterimol/B2: 3.60073  Sterimol/B3: 4.0096
  Sterimol/B4: 7.19817  Sterimol/L: 18.2096 
 
 Surface and Volume Properties
  Accessible surface: 591.921  Positive charged surface: 230.191  Negative charged surface: 361.731  Volume: 306.25
  Hydrophobic surface: 265.651  Hydrophilic surface: 326.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03798257
PUBCHEM-ZINC06564132