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PUBCHEM-ZINC03606184

 MMsINC code: MMs03020297
Type: Neutral
Formula: C8H18N2O2
SMILES:   OC(C(N)CC(C)C)CC(=O)N
InChI:   InChI=1/C8H18N2O2/c1-5(2)3-6(9)7(11)4-8(10)12/h5-7,11H,3-4,9H2,1-2H3,(H2,10,12)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -0.79926  SlogP: -0.4039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10936  Sterimol/B1: 2.81855  Sterimol/B2: 2.88619  Sterimol/B3: 4.00726
  Sterimol/B4: 4.2974  Sterimol/L: 13.1509 
 
 Surface and Volume Properties
  Accessible surface: 391.488  Positive charged surface: 284.849  Negative charged surface: 106.639  Volume: 181.5
  Hydrophobic surface: 174.934  Hydrophilic surface: 216.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03020298
PUBCHEM-ZINC03606184