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PUBCHEM-ZINC06174584

 MMsINC code: MMs03580624
Type: Neutral
Formula: C20H19F4NO3
SMILES:   Fc1cc(C(N2CCCC2C(O)=O)c2ccccc2C(F)(F)F)c(OC)cc1
InChI:   InChI=1/C20H19F4NO3/c1-28-17-9-8-12(21)11-14(17)18(25-10-4-7-16(25)19(26)27)13-5-2-3-6-15(13)20(22,23)24/h2-3,5-6,8-9,11,16,18H,4,7,10H2,1H3,(H,26,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.368 g/mol  logS: -4.97436  SlogP: 4.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408003  Sterimol/B1: 2.56371  Sterimol/B2: 3.14335  Sterimol/B3: 7.3399
  Sterimol/B4: 7.50174  Sterimol/L: 12.0915 
 
 Surface and Volume Properties
  Accessible surface: 551.33  Positive charged surface: 323.881  Negative charged surface: 227.45  Volume: 336.875
  Hydrophobic surface: 426.928  Hydrophilic surface: 124.402
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.