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PUBCHEM-ZINC05282254

 MMsINC code: MMs03231162
Type: Neutral
Formula: C9H16O
SMILES:   OCCCCCCCC#C
InChI:   InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h1,10H,3-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.00276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.45122  SlogP: 1.95251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378617  Sterimol/B1: 2.077  Sterimol/B2: 2.37486  Sterimol/B3: 2.37589
  Sterimol/B4: 3.49065  Sterimol/L: 15.3973 
 
 Surface and Volume Properties
  Accessible surface: 401.451  Positive charged surface: 280.67  Negative charged surface: 120.781  Volume: 169
  Hydrophobic surface: 329.288  Hydrophilic surface: 72.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.