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KEYORGANICS-ZINC04051444

 MMsINC code: MMs02119362
Type: Tautomer
Formula: C13H12F3NO3
SMILES:   FC(F)(F)C(=O)\C=C(/Nc1ccccc1C(OC)=O)\C
InChI:   InChI=1/C13H12F3NO3/c1-8(7-11(18)13(14,15)16)17-10-6-4-3-5-9(10)12(19)20-2/h3-7,17H,1-2H3/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.237 g/mol  logS: -3.55614  SlogP: 3.3402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109434  Sterimol/B1: 1.9786  Sterimol/B2: 4.23148  Sterimol/B3: 4.62782
  Sterimol/B4: 6.72451  Sterimol/L: 13.4405 
 
 Surface and Volume Properties
  Accessible surface: 475.511  Positive charged surface: 252.054  Negative charged surface: 223.457  Volume: 240.375
  Hydrophobic surface: 303.517  Hydrophilic surface: 171.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02119361
KEYORGANICS-ZINC04051444