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ASINEX-ZINC00754232

 MMsINC code: MMs00156952
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.61657  SlogP: 2.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221597  Sterimol/B1: 2.09126  Sterimol/B2: 6.22598  Sterimol/B3: 6.83566
  Sterimol/B4: 7.43166  Sterimol/L: 14.7102 
 
 Surface and Volume Properties
  Accessible surface: 608.783  Positive charged surface: 413.097  Negative charged surface: 189.968  Volume: 330.625
  Hydrophobic surface: 473.134  Hydrophilic surface: 135.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.