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PUBCHEM-ZINC06068206

 MMsINC code: MMs03521141
Type: Neutral
Formula: C7H18NO2+
SMILES:   OCCC[N+](CCO)(C)C
InChI:   InChI=1/C7H18NO2/c1-8(2,5-7-10)4-3-6-9/h9-10H,3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.84526  SlogP: -0.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157887  Sterimol/B1: 1.98211  Sterimol/B2: 3.12072  Sterimol/B3: 3.66164
  Sterimol/B4: 4.67488  Sterimol/L: 11.8888 
 
 Surface and Volume Properties
  Accessible surface: 353.428  Positive charged surface: 321.663  Negative charged surface: 31.7642  Volume: 161.375
  Hydrophobic surface: 220.893  Hydrophilic surface: 132.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.