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MAYBRIDGE-ZINC04336560

 MMsINC code: MMs02168735
Type: Ionized
Formula: C19H23N2O5+
SMILES:   O(C(=O)C=1C2(O)C(O)(NC=1C)c1c(cccc1)C2=O)C1CCC[NH+](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/p+1/t12-,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=112.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -2.80122  SlogP: -0.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117118  Sterimol/B1: 1.969  Sterimol/B2: 4.13683  Sterimol/B3: 4.468
  Sterimol/B4: 9.85443  Sterimol/L: 15.2965 
 
 Surface and Volume Properties
  Accessible surface: 588.546  Positive charged surface: 411.929  Negative charged surface: 176.617  Volume: 335.25
  Hydrophobic surface: 416.931  Hydrophilic surface: 171.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02168734
MAYBRIDGE-ZINC04336560