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PUBCHEM-ZINC05625260

 MMsINC code: MMs03327906
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCN(CC1(C)C)C
InChI:   InChI=1/C8H17NO/c1-8(2)6-9(3)5-4-7(8)10/h7,10H,4-6H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.24181  SlogP: 0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291779  Sterimol/B1: 2.51919  Sterimol/B2: 2.56454  Sterimol/B3: 4.19007
  Sterimol/B4: 5.68659  Sterimol/L: 9.50304 
 
 Surface and Volume Properties
  Accessible surface: 339.631  Positive charged surface: 287.033  Negative charged surface: 52.5988  Volume: 160.625
  Hydrophobic surface: 265.943  Hydrophilic surface: 73.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03327907
PUBCHEM-ZINC05625260