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CHEMDIV-ZINC03894264

 MMsINC code: MMs00917280
Type: Ionized
Formula: C18H27N2O5+
SMILES:   Oc1ccc2n(CC(O)CO)c(C)c(c2c1C[NH+](C)C)C(OCC)=O
InChI:   InChI=1/C18H26N2O5/c1-5-25-18(24)16-11(2)20(8-12(22)10-21)14-6-7-15(23)13(17(14)16)9-19(3)4/h6-7,12,21-23H,5,8-10H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.423 g/mol  logS: -1.67115  SlogP: 0.36252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104572  Sterimol/B1: 2.33454  Sterimol/B2: 2.55691  Sterimol/B3: 4.92015
  Sterimol/B4: 9.84053  Sterimol/L: 15.0444 
 
 Surface and Volume Properties
  Accessible surface: 585.445  Positive charged surface: 450.637  Negative charged surface: 133.127  Volume: 346.5
  Hydrophobic surface: 397.07  Hydrophilic surface: 188.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00917279
CHEMDIV-ZINC03894264