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ASINEX-ZINC05014458

 MMsINC code: MMs00435728
Type: Tautomer
Formula: C22H23NO5
SMILES:   O(C)c1cc(ccc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C22H23NO5/c1-27-13-7-12-23-19(16-10-6-11-17(14-16)28-2)18(21(25)22(23)26)20(24)15-8-4-3-5-9-15/h3-6,8-11,14,19,24H,7,12-13H2,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.25739  SlogP: 3.2489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153508  Sterimol/B1: 4.41043  Sterimol/B2: 4.73995  Sterimol/B3: 5.44117
  Sterimol/B4: 7.51943  Sterimol/L: 15.1843 
 
 Surface and Volume Properties
  Accessible surface: 615.48  Positive charged surface: 444.662  Negative charged surface: 170.818  Volume: 365.75
  Hydrophobic surface: 484.512  Hydrophilic surface: 130.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00435726
ASINEX-ZINC05014458