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PUBCHEM-ZINC03758963

 MMsINC code: MMs03072737
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCC(CC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C22H24F3NO3/c1-2-29-19-10-6-4-8-17(19)20(26-13-11-15(12-14-26)21(27)28)16-7-3-5-9-18(16)22(23,24)25/h3-10,15,20H,2,11-14H2,1H3,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.432 g/mol  logS: -4.76307  SlogP: 5.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274901  Sterimol/B1: 2.33716  Sterimol/B2: 5.42768  Sterimol/B3: 6.1765
  Sterimol/B4: 7.6363  Sterimol/L: 15.6473 
 
 Surface and Volume Properties
  Accessible surface: 610.538  Positive charged surface: 376.608  Negative charged surface: 233.929  Volume: 365
  Hydrophobic surface: 448.662  Hydrophilic surface: 161.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.