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ACROSORGANICS-ZINC01608901

 MMsINC code: MMs00009860
Type: Neutral
Formula: C4H6O2
SMILES:   O(C(=O)C=C)C
InChI:   InChI=1/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: -0.49494  SlogP: 0.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283634  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 3.05882
  Sterimol/B4: 3.07285  Sterimol/L: 9.55775 
 
 Surface and Volume Properties
  Accessible surface: 255.745  Positive charged surface: 163.375  Negative charged surface: 92.3699  Volume: 89.25
  Hydrophobic surface: 168.587  Hydrophilic surface: 87.158
 
 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.