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ASINEX-ZINC00813577

 MMsINC code: MMs00177025
Type: Tautomer
Formula: C24H24N2O5
SMILES:   O(CC)c1cc(ccc1O)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(\
O)/C
InChI:   InChI=1/C24H24N2O5/c1-3-31-20-12-15(8-9-19(20)28)22-21(14(2)27)23(29)24(30)26(22)11-10-16-13-25-18-7-5-4-6-17(16)18/h4-9,12-13,22,25,27-28H,3,10-11H2,1-2H3/b21-14+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -4.23697  SlogP: 3.89477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133233  Sterimol/B1: 1.99975  Sterimol/B2: 2.5418  Sterimol/B3: 5.78236
  Sterimol/B4: 11.4698  Sterimol/L: 16.1036 
 
 Surface and Volume Properties
  Accessible surface: 671.294  Positive charged surface: 415.46  Negative charged surface: 251.727  Volume: 394.75
  Hydrophobic surface: 440.969  Hydrophilic surface: 230.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00177023
ASINEX-ZINC00813577