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ENAMINE-ZINC04922312

 MMsINC code: MMs01564476
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(c1ccc(cc1)C(=O)NCC(OCC(=O)N1C(CCCC1C)C)=O)c1ccccc1
InChI:   InChI=1/C24H28N2O5/c1-17-7-6-8-18(2)26(17)22(27)16-30-23(28)15-25-24(29)19-11-13-21(14-12-19)31-20-9-4-3-5-10-20/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3,(H,25,29)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.19704  SlogP: 3.5414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315157  Sterimol/B1: 3.11617  Sterimol/B2: 3.5083  Sterimol/B3: 4.8628
  Sterimol/B4: 6.73872  Sterimol/L: 22.9304 
 
 Surface and Volume Properties
  Accessible surface: 743.17  Positive charged surface: 470.928  Negative charged surface: 272.242  Volume: 411.625
  Hydrophobic surface: 595.316  Hydrophilic surface: 147.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.