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PUBCHEM-ZINC05179003

 MMsINC code: MMs03221183
Type: Neutral
Formula: C15H22O
SMILES:   O=C\C(=C\CC\C(=C\C\C=C(/C=C)\C)\C)\C
InChI:   InChI=1/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8-,14-9-,15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -4.78134  SlogP: 4.3805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0858468  Sterimol/B1: 2.09433  Sterimol/B2: 3.8245  Sterimol/B3: 3.8587
  Sterimol/B4: 7.56653  Sterimol/L: 15.375 
 
 Surface and Volume Properties
  Accessible surface: 515.533  Positive charged surface: 323.161  Negative charged surface: 192.372  Volume: 256.25
  Hydrophobic surface: 388.112  Hydrophilic surface: 127.421
 
 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.