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NCID-ZINC01606400

 MMsINC code: MMs02258371
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0095 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: 0.211886  Sterimol/B1: 3.05005  Sterimol/B2: 3.32157  Sterimol/B3: 3.55549
  Sterimol/B4: 3.83382  Sterimol/L: 9.44724 
 
 Surface and Volume Properties
  Accessible surface: 312.027  Positive charged surface: 222.013  Negative charged surface: 90.0145  Volume: 131.5
  Hydrophobic surface: 150.306  Hydrophilic surface: 161.721
 
 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


MMs02258372
NCID-ZINC01606400