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PUBCHEM-ZINC05807704

 MMsINC code: MMs03393857
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(N(N)CC)C
InChI:   InChI=1/C5H12N2O2/c1-3-7(6)4(2)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.01233  SlogP: -0.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202624  Sterimol/B1: 2.75966  Sterimol/B2: 3.22297  Sterimol/B3: 3.47834
  Sterimol/B4: 3.96236  Sterimol/L: 10.4382 
 
 Surface and Volume Properties
  Accessible surface: 312.246  Positive charged surface: 218.919  Negative charged surface: 93.3277  Volume: 131.25
  Hydrophobic surface: 142.588  Hydrophilic surface: 169.658
 
 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


MMs03393858
PUBCHEM-ZINC05807704