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PUBCHEM-ZINC05604091

 MMsINC code: MMs03321787
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(CC(O)CNC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccccc1
InChI:   InChI=1/C20H22N2O4/c23-15(13-26-16-6-2-1-3-7-16)12-22-19(20(24)25)10-14-11-21-18-9-5-4-8-17(14)18/h1-9,11,15,19,21-23H,10,12-13H2,(H,24,25)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -3.11477  SlogP: 2.19307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109126  Sterimol/B1: 3.39407  Sterimol/B2: 4.32623  Sterimol/B3: 5.218
  Sterimol/B4: 7.38652  Sterimol/L: 16.6255 
 
 Surface and Volume Properties
  Accessible surface: 643.696  Positive charged surface: 392.381  Negative charged surface: 247.917  Volume: 344.125
  Hydrophobic surface: 467.534  Hydrophilic surface: 176.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.