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NCID-ZINC01743165

 MMsINC code: MMs02359988
Type: Neutral
Formula: C6H8O2
SMILES:   O=C(\C(=C\C=O)\C)C
InChI:   InChI=1/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -0.48457  SlogP: 0.7206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620812  Sterimol/B1: 2.26822  Sterimol/B2: 2.29759  Sterimol/B3: 2.4994
  Sterimol/B4: 5.33921  Sterimol/L: 9.24543 
 
 Surface and Volume Properties
  Accessible surface: 286.335  Positive charged surface: 163.685  Negative charged surface: 122.65  Volume: 115.125
  Hydrophobic surface: 187.706  Hydrophilic surface: 98.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.