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ASINEX-ZINC00779940

 MMsINC code: MMs00159849
Type: Tautomer
Formula: C22H23NO7
SMILES:   O(CC)c1cc(ccc1O)C\1N(C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24-25H,5H2,1-4H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -3.979  SlogP: 2.9551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166173  Sterimol/B1: 2.12046  Sterimol/B2: 4.51175  Sterimol/B3: 4.90815
  Sterimol/B4: 9.79932  Sterimol/L: 17.0683 
 
 Surface and Volume Properties
  Accessible surface: 671.783  Positive charged surface: 501.595  Negative charged surface: 170.189  Volume: 382.875
  Hydrophobic surface: 491.426  Hydrophilic surface: 180.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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:


MMs00159846
ASINEX-ZINC00779940