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IBS-ZINC05218692

 MMsINC code: MMs01932377
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(CCCC)c1ccc(cc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1ccncc1
InChI:   InChI=1/C23H26N2O5/c1-3-4-14-30-18-7-5-17(6-8-18)21(26)19-20(16-9-11-24-12-10-16)25(13-15-29-2)23(28)22(19)27/h5-12,20,26H,3-4,13-15H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.84168  SlogP: 3.4241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120344  Sterimol/B1: 4.68576  Sterimol/B2: 4.92523  Sterimol/B3: 4.95461
  Sterimol/B4: 5.73135  Sterimol/L: 18.2407 
 
 Surface and Volume Properties
  Accessible surface: 680.996  Positive charged surface: 496.938  Negative charged surface: 184.057  Volume: 397.25
  Hydrophobic surface: 525.704  Hydrophilic surface: 155.292
 
 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:


MMs01932375
IBS-ZINC05218692