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COMGENEX-ZINC06801604

 MMsINC code: MMs01210973
Type: Neutral
Formula: C20H25F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NC(C)C
InChI:   InChI=1/C20H25F3N2O3/c1-13(2)24-17(26)16-12-28-19(10-4-3-5-11-19)25(16)18(27)14-6-8-15(9-7-14)20(21,22)23/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=308.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.425 g/mol  logS: -5.12714  SlogP: 4.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115425  Sterimol/B1: 3.46238  Sterimol/B2: 4.02356  Sterimol/B3: 4.33901
  Sterimol/B4: 6.82511  Sterimol/L: 13.7585 
 
 Surface and Volume Properties
  Accessible surface: 568.64  Positive charged surface: 340.14  Negative charged surface: 228.5  Volume: 346.75
  Hydrophobic surface: 406.124  Hydrophilic surface: 162.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.