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PUBCHEM-ZINC02572153

 MMsINC code: MMs02903083
Type: Neutral
Formula: C8H19NO
SMILES:   [O-][N+](CCCCCC)(C)C
InChI:   InChI=1/C8H19NO/c1-4-5-6-7-8-9(2,3)10/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -1.89636  SlogP: 2.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632574  Sterimol/B1: 2.98132  Sterimol/B2: 3.10636  Sterimol/B3: 3.50125
  Sterimol/B4: 3.53151  Sterimol/L: 13.3859 
 
 Surface and Volume Properties
  Accessible surface: 386.361  Positive charged surface: 320.568  Negative charged surface: 65.7931  Volume: 173.625
  Hydrophobic surface: 334.609  Hydrophilic surface: 51.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.