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ENAMINE-ZINC03331402

 MMsINC code: MMs01376946
Type: Tautomer
Formula: C16H13F2NO3
SMILES:   FC(F)Oc1ccccc1N/C(/O)=C\C(=O)c1ccccc1
InChI:   InChI=1/C16H13F2NO3/c17-16(18)22-14-9-5-4-8-12(14)19-15(21)10-13(20)11-6-2-1-3-7-11/h1-10,16,19,21H/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.28 g/mol  logS: -3.6507  SlogP: 4.4021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613345  Sterimol/B1: 2.8561  Sterimol/B2: 3.80098  Sterimol/B3: 4.3689
  Sterimol/B4: 5.18333  Sterimol/L: 15.0801 
 
 Surface and Volume Properties
  Accessible surface: 512.172  Positive charged surface: 263.715  Negative charged surface: 248.457  Volume: 266.5
  Hydrophobic surface: 360.584  Hydrophilic surface: 151.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01376945
ENAMINE-ZINC03331402