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PUBCHEM-ZINC03133671

 MMsINC code: MMs02999466
Type: Neutral
Formula: C20H13F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc(C#N)c(Oc2ccc(OC)cc2)nc1
InChI:   InChI=1/C20H13F3N2O2/c1-26-17-5-7-18(8-6-17)27-19-14(11-24)9-15(12-25-19)13-3-2-4-16(10-13)20(21,22)23/h2-10,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.33 g/mol  logS: -6.10495  SlogP: 5.75148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03775  Sterimol/B1: 2.85333  Sterimol/B2: 3.15962  Sterimol/B3: 4.46759
  Sterimol/B4: 9.06683  Sterimol/L: 17.3095 
 
 Surface and Volume Properties
  Accessible surface: 603.993  Positive charged surface: 300.671  Negative charged surface: 293.722  Volume: 321
  Hydrophobic surface: 406.091  Hydrophilic surface: 197.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.