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PUBCHEM-ZINC04184900

 MMsINC code: MMs03096916
Type: Neutral
Formula: C28H31F3N4O4
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1CCC2(N(CN(CC(=O)NCC3OCCC3)C2=O)c2cc
ccc2)CC1
InChI:   InChI=1/C28H31F3N4O4/c29-28(30,31)21-7-4-6-20(16-21)25(37)33-13-11-27(12-14-33)26(38)34(19-35(27)22-8-2-1-3-9-22)18-24(36)32-17-23-10-5-15-39-23/h1-4,6-9,16,23H,5,10-15,17-19H2,(H,32,36)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.574 g/mol  logS: -5.54421  SlogP: 3.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056373  Sterimol/B1: 2.34649  Sterimol/B2: 3.58798  Sterimol/B3: 4.73493
  Sterimol/B4: 11.0645  Sterimol/L: 22.3853 
 
 Surface and Volume Properties
  Accessible surface: 819.069  Positive charged surface: 495.303  Negative charged surface: 323.766  Volume: 485.5
  Hydrophobic surface: 603.067  Hydrophilic surface: 216.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.