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PUBCHEM-ZINC05158126

 MMsINC code: MMs03214449
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C\C=C(/CCC(=C(C)C)C)\C)C
InChI:   InChI=1/C14H22O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h6-8H,9-10H2,1-5H3/b8-6+,12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.40326  SlogP: 4.2144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032878  Sterimol/B1: 2.63527  Sterimol/B2: 2.97372  Sterimol/B3: 3.2434
  Sterimol/B4: 6.09448  Sterimol/L: 15.5003 
 
 Surface and Volume Properties
  Accessible surface: 491.866  Positive charged surface: 299.652  Negative charged surface: 192.214  Volume: 244.625
  Hydrophobic surface: 442.084  Hydrophilic surface: 49.782
 
 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.