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ASINEX-ZINC00754341

 MMsINC code: MMs00156970
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1cc(OC)ccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-25-11-7-8-13(17(9-11)26-2)18-19-14(10-16(22-18)20(23)24)12-5-3-4-6-15(12)21-19/h3-9,16,18,21-22H,10H2,1-2H3,(H,23,24)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3422 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: 0.239063  Sterimol/B1: 2.16942  Sterimol/B2: 2.54978  Sterimol/B3: 6.49586
  Sterimol/B4: 9.56764  Sterimol/L: 14.1295 
 
 Surface and Volume Properties
  Accessible surface: 596.931  Positive charged surface: 406.182  Negative charged surface: 186.217  Volume: 329.125
  Hydrophobic surface: 454.177  Hydrophilic surface: 142.754
 
 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.