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PUBCHEM-ZINC05766330

 MMsINC code: MMs03379534
Type: Neutral
Formula: C16H24O
SMILES:   O=C\C=C\C(=C/CC=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C16H24O/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h6-7,9,12H,5,8,10-11H2,1-4H3/b7-6+,13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.367 g/mol  logS: -5.23367  SlogP: 4.6045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189869  Sterimol/B1: 2.20079  Sterimol/B2: 2.55038  Sterimol/B3: 5.02411
  Sterimol/B4: 6.99966  Sterimol/L: 13.6043 
 
 Surface and Volume Properties
  Accessible surface: 476.773  Positive charged surface: 324.003  Negative charged surface: 152.77  Volume: 265
  Hydrophobic surface: 371.687  Hydrophilic surface: 105.086
 
 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.