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PUBCHEM-ZINC02019764

 MMsINC code: MMs02855380
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(=O)CCC[N+](C)(C)C)C
InChI:   InChI=1/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: 0.15009  SlogP: 0.6458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100025  Sterimol/B1: 2.13906  Sterimol/B2: 2.37513  Sterimol/B3: 3.91493
  Sterimol/B4: 4.774  Sterimol/L: 13.2644 
 
 Surface and Volume Properties
  Accessible surface: 386.594  Positive charged surface: 348.494  Negative charged surface: 38.0995  Volume: 176.75
  Hydrophobic surface: 287.937  Hydrophilic surface: 98.657
 
 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.