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PUBCHEM-ZINC06274570

 MMsINC code: MMs03653238
Type: Neutral
Formula: C6H15NO
SMILES:   OCCN(CC)CC
InChI:   InChI=1/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=22.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.05969  SlogP: 0.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280107  Sterimol/B1: 2.48885  Sterimol/B2: 2.60227  Sterimol/B3: 3.75233
  Sterimol/B4: 6.25699  Sterimol/L: 8.72724 
 
 Surface and Volume Properties
  Accessible surface: 325.919  Positive charged surface: 266.97  Negative charged surface: 58.9482  Volume: 137.625
  Hydrophobic surface: 233.975  Hydrophilic surface: 91.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03653239
PUBCHEM-ZINC06274570