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PUBCHEM-ZINC05158284

 MMsINC code: MMs03214560
Type: Neutral
Formula: C12H20O
SMILES:   O=CCC\C=C(/CCCC(C)=C)\C
InChI:   InChI=1/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.20954  SlogP: 3.6582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936615  Sterimol/B1: 1.99009  Sterimol/B2: 3.38564  Sterimol/B3: 3.54867
  Sterimol/B4: 6.19638  Sterimol/L: 13.8511 
 
 Surface and Volume Properties
  Accessible surface: 454.687  Positive charged surface: 307.775  Negative charged surface: 146.912  Volume: 217.25
  Hydrophobic surface: 345.159  Hydrophilic surface: 109.528
 
 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.