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PUBCHEM-ZINC02018468

 MMsINC code: MMs02854110
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(=O)C)CCC[N+](C)(C)C
InChI:   InChI=1/C8H18NO2/c1-8(10)11-7-5-6-9(2,3)4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: 0.02465  SlogP: 0.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958768  Sterimol/B1: 2.54286  Sterimol/B2: 3.57442  Sterimol/B3: 3.57483
  Sterimol/B4: 3.80309  Sterimol/L: 13.2641 
 
 Surface and Volume Properties
  Accessible surface: 392.839  Positive charged surface: 329.167  Negative charged surface: 63.6716  Volume: 177.625
  Hydrophobic surface: 290.02  Hydrophilic surface: 102.819
 
 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.