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ASINEX-ZINC02619087

 MMsINC code: MMs00275820
Type: Ionized
Formula: C16H24NO3+
SMILES:   O1CCCC1C[NH2+]Cc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C16H23NO3/c1-3-8-20-15-7-6-13(10-16(15)18-2)11-17-12-14-5-4-9-19-14/h3,6-7,10,14,17H,1,4-5,8-9,11-12H2,2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.393  SlogP: 1.7688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613652  Sterimol/B1: 2.42836  Sterimol/B2: 2.69612  Sterimol/B3: 4.62121
  Sterimol/B4: 7.56541  Sterimol/L: 17.9688 
 
 Surface and Volume Properties
  Accessible surface: 577.685  Positive charged surface: 455.095  Negative charged surface: 122.59  Volume: 294.125
  Hydrophobic surface: 474.899  Hydrophilic surface: 102.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00275819
ASINEX-ZINC02619087