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ACROSORGANICS-ZINC04720638

 MMsINC code: MMs00018535
Type: Tautomer
Formula: C5H8O2
SMILES:   O=C(\C=C(/O)\C)C
InChI:   InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.11651  SlogP: 1.0372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533113  Sterimol/B1: 2.25552  Sterimol/B2: 2.2894  Sterimol/B3: 2.48285
  Sterimol/B4: 4.216  Sterimol/L: 8.8485 
 
 Surface and Volume Properties
  Accessible surface: 271.453  Positive charged surface: 158.382  Negative charged surface: 113.071  Volume: 102.625
  Hydrophobic surface: 195.276  Hydrophilic surface: 76.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00018533
ACROSORGANICS-ZINC04720638