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NCID-ZINC01747091

 MMsINC code: MMs02361052
Type: Neutral
Formula: C4H9NO2
SMILES:   O(CC(=O)N)CC
InChI:   InChI=1/C4H9NO2/c1-2-7-3-4(5)6/h2-3H2,1H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -0.33895  SlogP: -0.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513153  Sterimol/B1: 2.37509  Sterimol/B2: 2.37562  Sterimol/B3: 3.00751
  Sterimol/B4: 3.08261  Sterimol/L: 10.5019 
 
 Surface and Volume Properties
  Accessible surface: 289.18  Positive charged surface: 216.62  Negative charged surface: 72.5601  Volume: 104
  Hydrophobic surface: 146.249  Hydrophilic surface: 142.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.