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ASINEX-ZINC00790591

 MMsINC code: MMs00164755
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccccc1C
InChI:   InChI=1/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.88341  SlogP: 2.66719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143165  Sterimol/B1: 2.07944  Sterimol/B2: 5.32303  Sterimol/B3: 6.59531
  Sterimol/B4: 6.80446  Sterimol/L: 16.1433 
 
 Surface and Volume Properties
  Accessible surface: 631.254  Positive charged surface: 367.833  Negative charged surface: 258.309  Volume: 336.875
  Hydrophobic surface: 470.148  Hydrophilic surface: 161.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00164756
ASINEX-ZINC00790591