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NCID-ZINC01680421

 MMsINC code: MMs02314666
Type: Neutral
Formula: C4H9NO2
SMILES:   O(CCC)C(=O)N
InChI:   InChI=1/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)

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Potential Energy
Epot(MMFF94)=-18.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -0.4749  SlogP: 0.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519601  Sterimol/B1: 2.37471  Sterimol/B2: 2.37594  Sterimol/B3: 2.89522
  Sterimol/B4: 3.13179  Sterimol/L: 10.5196 
 
 Surface and Volume Properties
  Accessible surface: 287.087  Positive charged surface: 210.572  Negative charged surface: 76.5151  Volume: 103.625
  Hydrophobic surface: 137.736  Hydrophilic surface: 149.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.