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PUBCHEM-ZINC01095545

 MMsINC code: MMs02768868
Type: Neutral
Formula: C18H13F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)\C=C(/C(=O)Nc1ccc(cc1)C)\C#N
InChI:   InChI=1/C18H13F3N2O/c1-12-5-7-16(8-6-12)23-17(24)14(11-22)9-13-3-2-4-15(10-13)18(19,20)21/h2-10H,1H3,(H,23,24)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.309 g/mol  logS: -5.77812  SlogP: 4.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143197  Sterimol/B1: 2.80059  Sterimol/B2: 3.69096  Sterimol/B3: 4.33562
  Sterimol/B4: 4.41256  Sterimol/L: 17.5652 
 
 Surface and Volume Properties
  Accessible surface: 552.908  Positive charged surface: 246.889  Negative charged surface: 306.019  Volume: 292.875
  Hydrophobic surface: 370.859  Hydrophilic surface: 182.049
 
 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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Ions/Tautomers related molecules: no related molecules available.