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COMGENEX-ZINC06770553

 MMsINC code: MMs01203617
Type: Neutral
Formula: C22H29F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C22H29F3N2O3/c1-4-15(3)26-19(28)18-13-30-21(10-6-7-14(2)12-21)27(18)20(29)16-8-5-9-17(11-16)22(23,24)25/h5,8-9,11,14-15,18H,4,6-7,10,12-13H2,1-3H3,(H,26,28)/t14-,15+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=362.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.479 g/mol  logS: -5.84413  SlogP: 4.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114032  Sterimol/B1: 2.75453  Sterimol/B2: 5.69591  Sterimol/B3: 5.70513
  Sterimol/B4: 6.15027  Sterimol/L: 14.8436 
 
 Surface and Volume Properties
  Accessible surface: 648.022  Positive charged surface: 388.961  Negative charged surface: 259.061  Volume: 384.625
  Hydrophobic surface: 434.232  Hydrophilic surface: 213.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.