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PUBCHEM-ZINC05850930

 MMsINC code: MMs03416695
Type: Neutral
Formula: C8H19NO2
SMILES:   OC(CN(CC(O)C)CC)C
InChI:   InChI=1/C8H19NO2/c1-4-9(5-7(2)10)6-8(3)11/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -0.06498  SlogP: 0.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188499  Sterimol/B1: 2.46956  Sterimol/B2: 3.15754  Sterimol/B3: 3.42126
  Sterimol/B4: 6.80956  Sterimol/L: 11.1668 
 
 Surface and Volume Properties
  Accessible surface: 391.951  Positive charged surface: 303.155  Negative charged surface: 88.7954  Volume: 180.125
  Hydrophobic surface: 244.997  Hydrophilic surface: 146.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03416696
PUBCHEM-ZINC05850930