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PUBCHEM-ZINC01998809

 MMsINC code: MMs02841303
Type: Neutral
Formula: C7H18NO2+
SMILES:   OCC[N+](CCO)(CC)C
InChI:   InChI=1/C7H18NO2/c1-3-8(2,4-6-9)5-7-10/h9-10H,3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.71982  SlogP: -0.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340571  Sterimol/B1: 2.18001  Sterimol/B2: 3.10467  Sterimol/B3: 3.53846
  Sterimol/B4: 6.23653  Sterimol/L: 8.84098 
 
 Surface and Volume Properties
  Accessible surface: 337.911  Positive charged surface: 301.601  Negative charged surface: 36.3095  Volume: 159.75
  Hydrophobic surface: 211.482  Hydrophilic surface: 126.429
 
 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.