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PUBCHEM-ZINC05955205

 MMsINC code: MMs03458950
Type: Neutral
Formula: C10H22NO2+
SMILES:   O(C(=O)C)CCC[N+](CC)(CC)C
InChI:   InChI=1/C10H22NO2/c1-5-11(4,6-2)8-7-9-13-10(3)12/h5-9H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.291 g/mol  logS: -0.62977  SlogP: 1.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963367  Sterimol/B1: 2.3078  Sterimol/B2: 2.90935  Sterimol/B3: 3.4989
  Sterimol/B4: 6.02259  Sterimol/L: 14.2333 
 
 Surface and Volume Properties
  Accessible surface: 428.272  Positive charged surface: 324.79  Negative charged surface: 103.482  Volume: 209.25
  Hydrophobic surface: 309.916  Hydrophilic surface: 118.356
 
 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.