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ENAMINE-ZINC06112658

 MMsINC code: MMs01657217
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(C)c1ccc(OC)cc1C(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C22H22N2O5/c1-14-21(15(2)24(23-14)16-8-6-5-7-9-16)22(26)29-13-19(25)18-12-17(27-3)10-11-20(18)28-4/h5-12H,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=131.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.74731  SlogP: 3.54604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793595  Sterimol/B1: 2.20258  Sterimol/B2: 4.11819  Sterimol/B3: 7.08572
  Sterimol/B4: 7.63573  Sterimol/L: 20.0237 
 
 Surface and Volume Properties
  Accessible surface: 702.521  Positive charged surface: 451.931  Negative charged surface: 250.59  Volume: 378.25
  Hydrophobic surface: 606.044  Hydrophilic surface: 96.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.