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PUBCHEM-ZINC03603549

 MMsINC code: MMs03019702
Type: Neutral
Formula: C11H24NO2+
SMILES:   O(C(=O)CCC[N+](CC)(CC)C)CC
InChI:   InChI=1/C11H24NO2/c1-5-12(4,6-2)10-8-9-11(13)14-7-3/h5-10H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -0.83154  SlogP: 1.8161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716715  Sterimol/B1: 2.29382  Sterimol/B2: 2.86469  Sterimol/B3: 3.33673
  Sterimol/B4: 6.01823  Sterimol/L: 15.7143 
 
 Surface and Volume Properties
  Accessible surface: 458.332  Positive charged surface: 359.461  Negative charged surface: 98.8709  Volume: 226.125
  Hydrophobic surface: 323.777  Hydrophilic surface: 134.555
 
 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.