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APOLLO-ZINC02015039

 MMsINC code: MMs00050115
Type: Neutral
Formula: C19H20F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)CC(NCCOC(=O)c1ccccc1)C
InChI:   InChI=1/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.368 g/mol  logS: -4.74668  SlogP: 4.39447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991136  Sterimol/B1: 2.27524  Sterimol/B2: 3.48449  Sterimol/B3: 4.7034
  Sterimol/B4: 9.11854  Sterimol/L: 16.6936 
 
 Surface and Volume Properties
  Accessible surface: 608.452  Positive charged surface: 320.336  Negative charged surface: 288.116  Volume: 325.625
  Hydrophobic surface: 453.793  Hydrophilic surface: 154.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00050116
APOLLO-ZINC02015039