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PUBCHEM-ZINC06002643

 MMsINC code: MMs03484591
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)C(N(N)C(C)C)CC
InChI:   InChI=1/C7H16N2O2/c1-4-6(7(10)11)9(8)5(2)3/h5-6H,4,8H2,1-3H3,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=74.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.51665  SlogP: 0.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306769  Sterimol/B1: 2.39585  Sterimol/B2: 3.14456  Sterimol/B3: 3.58773
  Sterimol/B4: 6.09053  Sterimol/L: 9.70539 
 
 Surface and Volume Properties
  Accessible surface: 347.546  Positive charged surface: 235.415  Negative charged surface: 112.131  Volume: 164.75
  Hydrophobic surface: 168.825  Hydrophilic surface: 178.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03484592
PUBCHEM-ZINC06002643