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PUBCHEM-ZINC05113520

 MMsINC code: MMs03201768
Type: Neutral
Formula: C5H12N2O2
SMILES:   OCCNCCC(=O)N
InChI:   InChI=1/C5H12N2O2/c6-5(9)1-2-7-3-4-8/h7-8H,1-4H2,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.00799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.68458  SlogP: -1.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537123  Sterimol/B1: 2.39091  Sterimol/B2: 2.54876  Sterimol/B3: 2.73949
  Sterimol/B4: 3.68956  Sterimol/L: 11.8235 
 
 Surface and Volume Properties
  Accessible surface: 340.568  Positive charged surface: 272.426  Negative charged surface: 68.142  Volume: 132.25
  Hydrophobic surface: 161.306  Hydrophilic surface: 179.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201769
PUBCHEM-ZINC05113520