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PUBCHEM-ZINC05978856

 MMsINC code: MMs03474208
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(CCC)c1cc(ccc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C23H26N2O5/c1-3-13-30-18-7-4-6-17(15-18)20-19(21(26)16-8-10-24-11-9-16)22(27)23(28)25(20)12-5-14-29-2/h4,6-11,15,20,26H,3,5,12-14H2,1-2H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.52823  SlogP: 3.4241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17659  Sterimol/B1: 2.36681  Sterimol/B2: 5.18728  Sterimol/B3: 5.39712
  Sterimol/B4: 10.0116  Sterimol/L: 16.3697 
 
 Surface and Volume Properties
  Accessible surface: 684.1  Positive charged surface: 489.854  Negative charged surface: 194.246  Volume: 396.5
  Hydrophobic surface: 519.19  Hydrophilic surface: 164.91
 
 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:


MMs03474204
PUBCHEM-ZINC05978856