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CHEMBRIDGE-ZINC02472973

MMsINC code: MMs00709957

Type: Ionized
Formula: C16H24NO+
SMILES:   OC(C#CC[NH+](Cc1ccccc1)C(C)C)(C)C
InChI:   InChI=1/C16H23NO/c1-14(2)17(12-8-11-16(3,4)18)13-15-9-6-5-7-10-15/h5-7,9-10,14,18H,12-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -3.26648  SlogP: 1.52061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157011  Sterimol/B1: 2.12771  Sterimol/B2: 2.96319  Sterimol/B3: 5.23852
  Sterimol/B4: 8.34531  Sterimol/L: 13.3596 
 
 Surface and Volume Properties
  Accessible surface: 530.041  Positive charged surface: 353.558  Negative charged surface: 176.482  Volume: 283.625
  Hydrophobic surface: 399.041  Hydrophilic surface: 131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00709956
CHEMBRIDGE-ZINC02472973