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ALFAAESAR-ZINC00391909

 MMsINC code: MMs00020880
Type: Neutral
Formula: C5H8O2
SMILES:   O(C(=O)CC)C=C
InChI:   InChI=1/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.37929  SlogP: 1.0831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351896  Sterimol/B1: 2.37485  Sterimol/B2: 2.37503  Sterimol/B3: 2.83774
  Sterimol/B4: 3.0481  Sterimol/L: 10.7336 
 
 Surface and Volume Properties
  Accessible surface: 287.462  Positive charged surface: 169.344  Negative charged surface: 118.118  Volume: 106.375
  Hydrophobic surface: 184.487  Hydrophilic surface: 102.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.