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IBS-ZINC05163875

 MMsINC code: MMs01926416
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(CCCC)c1ccc(cc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C23H26N2O5/c1-3-4-13-30-18-9-7-16(8-10-18)21(26)19-20(17-6-5-11-24-15-17)25(12-14-29-2)23(28)22(19)27/h5-11,15,20,27H,3-4,12-14H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.84168  SlogP: 3.5807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138982  Sterimol/B1: 4.81771  Sterimol/B2: 5.36916  Sterimol/B3: 6.18822
  Sterimol/B4: 6.70169  Sterimol/L: 17.2079 
 
 Surface and Volume Properties
  Accessible surface: 712.916  Positive charged surface: 503.769  Negative charged surface: 209.147  Volume: 398.25
  Hydrophobic surface: 560.129  Hydrophilic surface: 152.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01926415
IBS-ZINC05163875