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PUBCHEM-ZINC04550411

 MMsINC code: MMs03132537
Type: Neutral
Formula: C20H15F4NO2
SMILES:   Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H15F4NO2/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(26)27)25(18)17-3-1-2-14(12-17)20(22,23)24/h1-8,10,12H,9,11H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.337 g/mol  logS: -5.35839  SlogP: 5.63087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155794  Sterimol/B1: 2.43363  Sterimol/B2: 3.90368  Sterimol/B3: 6.00803
  Sterimol/B4: 7.8432  Sterimol/L: 15.5192 
 
 Surface and Volume Properties
  Accessible surface: 571.381  Positive charged surface: 262.057  Negative charged surface: 309.324  Volume: 320.5
  Hydrophobic surface: 372.072  Hydrophilic surface: 199.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03132538
PUBCHEM-ZINC04550411