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ALFAAESAR-ZINC04521553

 MMsINC code: MMs00024860
Type: Neutral
Formula: C16H30O
SMILES:   O=CCCCCCCCCC\C=C/CCCC
InChI:   InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.415 g/mol  logS: -5.99266  SlogP: 5.4426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225434  Sterimol/B1: 2.55209  Sterimol/B2: 2.95188  Sterimol/B3: 3.36552
  Sterimol/B4: 6.54879  Sterimol/L: 21.4395 
 
 Surface and Volume Properties
  Accessible surface: 611.56  Positive charged surface: 481.182  Negative charged surface: 130.379  Volume: 290.625
  Hydrophobic surface: 499.548  Hydrophilic surface: 112.012
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.