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PUBCHEM-ZINC06057974

 MMsINC code: MMs03517175
Type: Neutral
Formula: C11H8F3NO3
SMILES:   FC(F)(F)c1cc(NC(=O)\C=C/C(O)=O)ccc1
InChI:   InChI=1/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/b5-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.183 g/mol  logS: -3.14518  SlogP: 2.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976807  Sterimol/B1: 2.52799  Sterimol/B2: 2.77978  Sterimol/B3: 4.28447
  Sterimol/B4: 6.02192  Sterimol/L: 12.4209 
 
 Surface and Volume Properties
  Accessible surface: 432.661  Positive charged surface: 183.627  Negative charged surface: 249.034  Volume: 202.625
  Hydrophobic surface: 205.555  Hydrophilic surface: 227.106
 
 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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Ions/Tautomers related molecules


MMs03517176
PUBCHEM-ZINC06057974