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NCID-ZINC02027469

 MMsINC code: MMs02378248
Type: Ionized
Formula: C18H20NO4+
SMILES:   O(C)c1c2-c3c(CC4[NH2+]CCc(cc1O)c24)ccc(OC)c3O
InChI:   InChI=1/C18H19NO4/c1-22-13-4-3-9-7-11-14-10(5-6-19-11)8-12(20)18(23-2)16(14)15(9)17(13)21/h3-4,8,11,19-21H,5-7H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -3.27197  SlogP: 1.59414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088492  Sterimol/B1: 2.37128  Sterimol/B2: 4.04401  Sterimol/B3: 4.19648
  Sterimol/B4: 6.34339  Sterimol/L: 14.2582 
 
 Surface and Volume Properties
  Accessible surface: 518.414  Positive charged surface: 400.714  Negative charged surface: 114.516  Volume: 295.75
  Hydrophobic surface: 403.576  Hydrophilic surface: 114.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02378247
NCID-ZINC02027469