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PUBCHEM-ZINC05768004

 MMsINC code: MMs03380536
Type: Neutral
Formula: C15H24O
SMILES:   O=C(\C(=C/C1C(CCC=C1C)(C)C)\C)CC
InChI:   InChI=1/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h8,10,13H,6-7,9H2,1-5H3/b12-10+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.356 g/mol  logS: -3.96503  SlogP: 4.2943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15547  Sterimol/B1: 2.77126  Sterimol/B2: 4.504  Sterimol/B3: 4.54385
  Sterimol/B4: 4.99219  Sterimol/L: 13.9002 
 
 Surface and Volume Properties
  Accessible surface: 458.918  Positive charged surface: 317.468  Negative charged surface: 141.45  Volume: 250.125
  Hydrophobic surface: 365.241  Hydrophilic surface: 93.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.