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PUBCHEM-ZINC02004648

 MMsINC code: MMs02845315
Type: Neutral
Formula: C12H24NO+
SMILES:   OCC#CCCC[N+](CC)(CC)CC
InChI:   InChI=1/C12H24NO/c1-4-13(5-2,6-3)11-9-7-8-10-12-14/h14H,4-7,9,11-12H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.14907  SlogP: 1.63881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100169  Sterimol/B1: 2.37499  Sterimol/B2: 3.09653  Sterimol/B3: 3.37356
  Sterimol/B4: 7.27258  Sterimol/L: 15.3159 
 
 Surface and Volume Properties
  Accessible surface: 455.558  Positive charged surface: 335.477  Negative charged surface: 120.081  Volume: 230.375
  Hydrophobic surface: 270.61  Hydrophilic surface: 184.948
 
 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.