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PUBCHEM-ZINC05980070

 MMsINC code: MMs03475415
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C21H21N3O5/c1-4-29-21(26)16-13-22-24(15-8-6-5-7-9-15)19(16)23-20(25)14-10-11-17(27-2)18(12-14)28-3/h5-13H,4H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=142.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.62974  SlogP: 3.3185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105698  Sterimol/B1: 3.60566  Sterimol/B2: 3.98493  Sterimol/B3: 4.39921
  Sterimol/B4: 10.3726  Sterimol/L: 16.0536 
 
 Surface and Volume Properties
  Accessible surface: 677.408  Positive charged surface: 477.79  Negative charged surface: 199.618  Volume: 368.5
  Hydrophobic surface: 570.748  Hydrophilic surface: 106.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.