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ASINEX-ZINC00778954

 MMsINC code: MMs00158760
Type: Tautomer
Formula: C23H25NO6
SMILES:   O(C)c1cc(ccc1OC)C1N(CC(O)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6/c1-13-5-7-15(8-6-13)21(26)19-20(24(12-14(2)25)23(28)22(19)27)16-9-10-17(29-3)18(11-16)30-4/h5-11,14,20,25,27H,12H2,1-4H3/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.56195  SlogP: 3.06682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278449  Sterimol/B1: 3.618  Sterimol/B2: 6.16937  Sterimol/B3: 6.66194
  Sterimol/B4: 6.66602  Sterimol/L: 15.4527 
 
 Surface and Volume Properties
  Accessible surface: 683.756  Positive charged surface: 470.343  Negative charged surface: 213.414  Volume: 389.75
  Hydrophobic surface: 504.588  Hydrophilic surface: 179.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00158759
ASINEX-ZINC00778954