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ACROSORGANICS-ZINC01564788

 MMsINC code: MMs00009266
Type: Neutral
Formula: C4H4O2
SMILES:   O(C(=O)C#C)C
InChI:   InChI=1/C4H4O2/c1-3-4(5)6-2/h1H,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.074 g/mol  logS: -0.91736  SlogP: -0.207392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335879  Sterimol/B1: 2.37491  Sterimol/B2: 2.37508  Sterimol/B3: 2.37574
  Sterimol/B4: 3.50259  Sterimol/L: 9.47707 
 
 Surface and Volume Properties
  Accessible surface: 253.977  Positive charged surface: 129.188  Negative charged surface: 124.789  Volume: 83.75
  Hydrophobic surface: 198.215  Hydrophilic surface: 55.762
 
 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.