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CHEMBRIDGE-ZINC02838784

MMsINC code: MMs00723603

Type: Ionized
Formula: C12H16NO2+
SMILES:   O(CC#CC[NH2+]C)c1ccc(OC)cc1
InChI:   InChI=1/C12H15NO2/c1-13-9-3-4-10-15-12-7-5-11(14-2)6-8-12/h5-8,13H,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.265 g/mol  logS: -2.15643  SlogP: 0.270608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124834  Sterimol/B1: 2.39303  Sterimol/B2: 2.39432  Sterimol/B3: 3.35737
  Sterimol/B4: 4.29909  Sterimol/L: 17.2791 
 
 Surface and Volume Properties
  Accessible surface: 485.003  Positive charged surface: 372.506  Negative charged surface: 112.497  Volume: 222.5
  Hydrophobic surface: 356.352  Hydrophilic surface: 128.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00723602
CHEMBRIDGE-ZINC02838784