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PUBCHEM-ZINC05457351

 MMsINC code: MMs03275285
Type: Neutral
Formula: C17H26O2
SMILES:   O(C(=O)C)CCCCCCCC#CC#CCCCC
InChI:   InChI=1/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-5,10-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -5.87359  SlogP: 4.08712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00934116  Sterimol/B1: 2.37523  Sterimol/B2: 2.37566  Sterimol/B3: 3.42686
  Sterimol/B4: 4.11007  Sterimol/L: 24.9359 
 
 Surface and Volume Properties
  Accessible surface: 659.175  Positive charged surface: 461.206  Negative charged surface: 144.489  Volume: 305.375
  Hydrophobic surface: 554.287  Hydrophilic surface: 104.888
 
 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.