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PUBCHEM-ZINC06174779

 MMsINC code: MMs03580827
Type: Neutral
Formula: C21H22F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C21H22F3NO3/c1-28-17-9-5-7-15(13-17)19(25-11-3-2-10-18(25)20(26)27)14-6-4-8-16(12-14)21(22,23)24/h4-9,12-13,18-19H,2-3,10-11H2,1H3,(H,26,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.405 g/mol  logS: -4.88115  SlogP: 5.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186243  Sterimol/B1: 3.39821  Sterimol/B2: 4.49504  Sterimol/B3: 4.9388
  Sterimol/B4: 7.31582  Sterimol/L: 14.3671 
 
 Surface and Volume Properties
  Accessible surface: 597.952  Positive charged surface: 358.835  Negative charged surface: 239.117  Volume: 350.5
  Hydrophobic surface: 427.197  Hydrophilic surface: 170.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.