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PUBCHEM-ZINC05900761

 MMsINC code: MMs03435950
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(NC1CC1)C(C)(C)C
InChI:   InChI=1/C8H15NO/c1-8(2,3)7(10)9-6-4-5-6/h6H,4-5H2,1-3H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=22.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.92816  SlogP: 1.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184766  Sterimol/B1: 2.4929  Sterimol/B2: 3.24941  Sterimol/B3: 3.86082
  Sterimol/B4: 4.4376  Sterimol/L: 10.7388 
 
 Surface and Volume Properties
  Accessible surface: 357.583  Positive charged surface: 239.699  Negative charged surface: 117.884  Volume: 161.125
  Hydrophobic surface: 231.022  Hydrophilic surface: 126.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.