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ASINEX-ZINC00876855

 MMsINC code: MMs00204081
Type: Neutral
Formula: C23H24N2O6
SMILES:   O1CCCC1CNC(=O)C/1=Cc2c(O\C\1=N/c1ccc(OC)cc1OC)cc(O)cc2
InChI:   InChI=1/C23H24N2O6/c1-28-16-7-8-19(21(12-16)29-2)25-23-18(22(27)24-13-17-4-3-9-30-17)10-14-5-6-15(26)11-20(14)31-23/h5-8,10-12,17,26H,3-4,9,13H2,1-2H3,(H,24,27)/b25-23-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.453 g/mol  logS: -5.30562  SlogP: 3.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164294  Sterimol/B1: 2.14841  Sterimol/B2: 2.52689  Sterimol/B3: 7.72487
  Sterimol/B4: 12.095  Sterimol/L: 17.1573 
 
 Surface and Volume Properties
  Accessible surface: 723.979  Positive charged surface: 540.109  Negative charged surface: 183.871  Volume: 392.5
  Hydrophobic surface: 606.545  Hydrophilic surface: 117.434
 
 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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Ions/Tautomers related molecules: no related molecules available.