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PUBCHEM-ZINC05600981

 MMsINC code: MMs03320527
Type: Neutral
Formula: C19H22F3NO
SMILES:   FC(F)(F)c1ccc(cc1)C(OCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H22F3NO/c1-14-4-6-15(7-5-14)18(24-13-12-23(2)3)16-8-10-17(11-9-16)19(20,21)22/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.385 g/mol  logS: -4.69734  SlogP: 5.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181309  Sterimol/B1: 2.25298  Sterimol/B2: 2.82249  Sterimol/B3: 4.77917
  Sterimol/B4: 10.3271  Sterimol/L: 14.3551 
 
 Surface and Volume Properties
  Accessible surface: 597.773  Positive charged surface: 372.427  Negative charged surface: 225.346  Volume: 325.25
  Hydrophobic surface: 494.261  Hydrophilic surface: 103.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03320528
PUBCHEM-ZINC05600981