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PUBCHEM-ZINC05820689

 MMsINC code: MMs03399661
Type: Neutral
Formula: C8H19NO
SMILES:   OCCCNCCCCC
InChI:   InChI=1/C8H19NO/c1-2-3-4-6-9-7-5-8-10/h9-10H,2-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.97866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.91613  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335895  Sterimol/B1: 2.25933  Sterimol/B2: 2.44036  Sterimol/B3: 2.55378
  Sterimol/B4: 3.07527  Sterimol/L: 15.5831 
 
 Surface and Volume Properties
  Accessible surface: 408.059  Positive charged surface: 341.573  Negative charged surface: 66.4861  Volume: 176
  Hydrophobic surface: 312.062  Hydrophilic surface: 95.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03399662
PUBCHEM-ZINC05820689