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ENAMINE-ZINC03381736

 MMsINC code: MMs01407358
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)n1ncc(c1)C(=O)c1cc(OC)ccc1O
InChI:   InChI=1/C22H22N2O5/c1-14(2)13-29-17-6-4-15(5-7-17)22(27)24-12-16(11-23-24)21(26)19-10-18(28-3)8-9-20(19)25/h4-12,14,25H,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=138.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.41251  SlogP: 3.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402656  Sterimol/B1: 2.24032  Sterimol/B2: 3.45367  Sterimol/B3: 4.45971
  Sterimol/B4: 8.97534  Sterimol/L: 20.0565 
 
 Surface and Volume Properties
  Accessible surface: 693.825  Positive charged surface: 443.176  Negative charged surface: 250.649  Volume: 371.875
  Hydrophobic surface: 503.241  Hydrophilic surface: 190.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.