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PUBCHEM-ZINC05336165

 MMsINC code: MMs03243504
Type: Neutral
Formula: C8H12NO+
SMILES:   O(CC)c1cc[n+](cc1)C
InChI:   InChI=1/C8H12NO/c1-3-10-8-4-6-9(2)7-5-8/h4-7H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.19 g/mol  logS: -0.37395  SlogP: 1.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260977  Sterimol/B1: 2.37572  Sterimol/B2: 2.5121  Sterimol/B3: 3.66208
  Sterimol/B4: 3.9219  Sterimol/L: 11.9559 
 
 Surface and Volume Properties
  Accessible surface: 348.191  Positive charged surface: 285.499  Negative charged surface: 62.6923  Volume: 151.75
  Hydrophobic surface: 259.503  Hydrophilic surface: 88.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.