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COMGENEX-ZINC06833342

 MMsINC code: MMs01212637
Type: Neutral
Formula: C21H27F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C21H27F3N2O3/c1-3-11-25-18(27)17-13-29-20(9-7-14(2)8-10-20)26(17)19(28)15-5-4-6-16(12-15)21(22,23)24/h4-6,12,14,17H,3,7-11,13H2,1-2H3,(H,25,27)/t14-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.452 g/mol  logS: -5.51692  SlogP: 4.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989892  Sterimol/B1: 2.12163  Sterimol/B2: 2.88972  Sterimol/B3: 4.98105
  Sterimol/B4: 10.9976  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 623.813  Positive charged surface: 393.059  Negative charged surface: 230.754  Volume: 372.375
  Hydrophobic surface: 461.411  Hydrophilic surface: 162.402
 
 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.