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CHEMBRIDGE-ZINC04842925

MMsINC code: MMs00800323

Type: Ionized
Formula: C15H22NO3+
SMILES:   O1CC[NH+](CC1)CCOc1ccccc1OCC=C
InChI:   InChI=1/C15H21NO3/c1-2-10-18-14-5-3-4-6-15(14)19-13-9-16-7-11-17-12-8-16/h2-6H,1,7-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -2.14685  SlogP: 0.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381065  Sterimol/B1: 2.097  Sterimol/B2: 3.10262  Sterimol/B3: 5.67485
  Sterimol/B4: 7.64169  Sterimol/L: 12.405 
 
 Surface and Volume Properties
  Accessible surface: 481.897  Positive charged surface: 367.925  Negative charged surface: 113.972  Volume: 276.625
  Hydrophobic surface: 406.481  Hydrophilic surface: 75.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs00800322
CHEMBRIDGE-ZINC04842925