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PUBCHEM-ZINC05761861

 MMsINC code: MMs03375184
Type: Neutral
Formula: C12H22O
SMILES:   OCCCCCC\C=C\C=C\CC
InChI:   InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3/b4-3+,6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.39627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -4.11882  SlogP: 3.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338053  Sterimol/B1: 2.26826  Sterimol/B2: 2.72645  Sterimol/B3: 3.25621
  Sterimol/B4: 5.26315  Sterimol/L: 18.2137 
 
 Surface and Volume Properties
  Accessible surface: 494.144  Positive charged surface: 370.409  Negative charged surface: 123.735  Volume: 224.25
  Hydrophobic surface: 397.365  Hydrophilic surface: 96.779
 
 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.