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NCID-ZINC01716624

 MMsINC code: MMs02342205
Type: Neutral
Formula: C5H9NO2
SMILES:   O(C(=O)NCC=C)C
InChI:   InChI=1/C5H9NO2/c1-3-4-6-5(7)8-2/h3H,1,4H2,2H3,(H,6,7)

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Potential Energy
Epot(MMFF94)=-14.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.33616  SlogP: 0.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521284  Sterimol/B1: 2.35768  Sterimol/B2: 2.70305  Sterimol/B3: 3.06574
  Sterimol/B4: 3.13019  Sterimol/L: 11.6438 
 
 Surface and Volume Properties
  Accessible surface: 312.644  Positive charged surface: 225.824  Negative charged surface: 86.8202  Volume: 118.25
  Hydrophobic surface: 183.594  Hydrophilic surface: 129.05
 
 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.