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PUBCHEM-ZINC05424182

 MMsINC code: MMs03265745
Type: Tautomer
Formula: C10H18O2
SMILES:   O=C(\C=C(\O)/CCCCCC)C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-7-10(12)8-9(2)11/h8,12H,3-7H2,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.37916  SlogP: 2.9877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068311  Sterimol/B1: 2.27888  Sterimol/B2: 3.50045  Sterimol/B3: 3.63213
  Sterimol/B4: 5.09489  Sterimol/L: 13.4014 
 
 Surface and Volume Properties
  Accessible surface: 420.22  Positive charged surface: 295.985  Negative charged surface: 124.235  Volume: 189.125
  Hydrophobic surface: 332.046  Hydrophilic surface: 88.174
 
 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:


MMs03265741
PUBCHEM-ZINC05424182