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PUBCHEM-ZINC02004075

 MMsINC code: MMs02845130
Type: Neutral
Formula: C6H8O2
SMILES:   O(C(=O)\C=C\C=C)C
InChI:   InChI=1/C6H8O2/c1-3-4-5-6(7)8-2/h3-5H,1H2,2H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -1.62766  SlogP: 0.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122629  Sterimol/B1: 2.37459  Sterimol/B2: 2.3758  Sterimol/B3: 3.02044
  Sterimol/B4: 3.12323  Sterimol/L: 11.9421 
 
 Surface and Volume Properties
  Accessible surface: 311.038  Positive charged surface: 191.505  Negative charged surface: 119.533  Volume: 119.5
  Hydrophobic surface: 225.224  Hydrophilic surface: 85.814
 
 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.