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MAYBRIDGE-ZINC04336562

 MMsINC code: MMs02168738
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(C(=O)C=1C2(O)C(O)(NC=1C)c1c(cccc1)C2=O)C1CCCN(C1)C
InChI:   InChI=1/C19H22N2O5/c1-11-15(17(23)26-12-6-5-9-21(2)10-12)18(24)16(22)13-7-3-4-8-14(13)19(18,25)20-11/h3-4,7-8,12,20,24-25H,5-6,9-10H2,1-2H3/t12-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=93.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -2.82561  SlogP: 0.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130818  Sterimol/B1: 2.43508  Sterimol/B2: 2.49434  Sterimol/B3: 6.03723
  Sterimol/B4: 8.32731  Sterimol/L: 15.8663 
 
 Surface and Volume Properties
  Accessible surface: 581.239  Positive charged surface: 404.661  Negative charged surface: 176.577  Volume: 331.25
  Hydrophobic surface: 451.748  Hydrophilic surface: 129.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02168739
MAYBRIDGE-ZINC04336562