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PUBCHEM-ZINC05459511

 MMsINC code: MMs03276104
Type: Neutral
Formula: C10H20O
SMILES:   OCCCCCC\C=C\CC
InChI:   InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,11H,2,5-10H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.29838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.9861  SlogP: 2.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447792  Sterimol/B1: 2.2396  Sterimol/B2: 2.61036  Sterimol/B3: 3.34601
  Sterimol/B4: 4.97579  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 437.945  Positive charged surface: 343.062  Negative charged surface: 94.8824  Volume: 191
  Hydrophobic surface: 342.767  Hydrophilic surface: 95.178
 
 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.