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ASINEX-ZINC04512973

 MMsINC code: MMs00347166
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)CN(C(C)C)C(C)C
InChI:   InChI=1/C8H17NO2/c1-6(2)9(7(3)4)5-8(10)11/h6-7H,5H2,1-4H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=65.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.79311  SlogP: 1.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315066  Sterimol/B1: 2.18041  Sterimol/B2: 3.0626  Sterimol/B3: 4.90852
  Sterimol/B4: 5.95048  Sterimol/L: 10.1839 
 
 Surface and Volume Properties
  Accessible surface: 354.1  Positive charged surface: 236.527  Negative charged surface: 117.574  Volume: 172.5
  Hydrophobic surface: 190.233  Hydrophilic surface: 163.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.