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CHEMBRIDGE-ZINC05014142

 MMsINC code: MMs00826792
Type: Tautomer
Formula: C16H12F3NO
SMILES:   Fc1cc(F)ccc1N\C(=C/C(=O)c1ccc(F)cc1)\C
InChI:   InChI=1/C16H12F3NO/c1-10(20-15-7-6-13(18)9-14(15)19)8-16(21)11-2-4-12(17)5-3-11/h2-9,20H,1H3/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.272 g/mol  logS: -4.74426  SlogP: 4.3025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625366  Sterimol/B1: 1.98328  Sterimol/B2: 2.29236  Sterimol/B3: 4.72778
  Sterimol/B4: 6.06886  Sterimol/L: 16.1017 
 
 Surface and Volume Properties
  Accessible surface: 499.338  Positive charged surface: 236.517  Negative charged surface: 262.821  Volume: 255.875
  Hydrophobic surface: 461.083  Hydrophilic surface: 38.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00826791
CHEMBRIDGE-ZINC05014142