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PUBCHEM-ZINC00409950

 MMsINC code: MMs02678221
Type: Neutral
Formula: C11H16NO+
SMILES:   Oc1c2[N+](CCCc2ccc1)(C)C
InChI:   InChI=1/C11H15NO/c1-12(2)8-4-6-9-5-3-7-10(13)11(9)12/h3,5,7H,4,6,8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.2056  SlogP: 1.90527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22349  Sterimol/B1: 2.33655  Sterimol/B2: 2.55447  Sterimol/B3: 4.3615
  Sterimol/B4: 6.23975  Sterimol/L: 9.98682 
 
 Surface and Volume Properties
  Accessible surface: 359.478  Positive charged surface: 280.274  Negative charged surface: 79.2039  Volume: 186.125
  Hydrophobic surface: 292.873  Hydrophilic surface: 66.605
 
 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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Ions/Tautomers related molecules: no related molecules available.