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PUBCHEM-ZINC05783518

 MMsINC code: MMs03384331
Type: Neutral
Formula: C21H19F3N2O3
SMILES:   FC(F)(F)c1ccccc1-n1c(C)c(cc1C)CC1=NC(=C)C(C(OC)=O)C1=O
InChI:   InChI=1/C21H19F3N2O3/c1-11-9-14(10-16-19(27)18(12(2)25-16)20(28)29-4)13(3)26(11)17-8-6-5-7-15(17)21(22,23)24/h5-9,18H,2,10H2,1,3-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.388 g/mol  logS: -4.89707  SlogP: 4.29351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117955  Sterimol/B1: 2.20804  Sterimol/B2: 4.04999  Sterimol/B3: 5.48969
  Sterimol/B4: 6.88344  Sterimol/L: 17.4158 
 
 Surface and Volume Properties
  Accessible surface: 627.523  Positive charged surface: 365.647  Negative charged surface: 261.876  Volume: 359.25
  Hydrophobic surface: 448.169  Hydrophilic surface: 179.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03384332
PUBCHEM-ZINC05783518