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PUBCHEM-ZINC02029307

 MMsINC code: MMs02858478
Type: Neutral
Formula: C8H14O2
SMILES:   O(CCCC)C(=O)\C=C\C
InChI:   InChI=1/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.86954  SlogP: 1.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252212  Sterimol/B1: 2.3749  Sterimol/B2: 2.37576  Sterimol/B3: 2.3809
  Sterimol/B4: 3.87916  Sterimol/L: 14.5381 
 
 Surface and Volume Properties
  Accessible surface: 381.771  Positive charged surface: 261.871  Negative charged surface: 119.9  Volume: 159
  Hydrophobic surface: 300.06  Hydrophilic surface: 81.711
 
 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.