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PUBCHEM-ZINC05823595

 MMsINC code: MMs03401718
Type: Neutral
Formula: C12H22O
SMILES:   OCCCCCCC\C=C\C=C/C
InChI:   InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2-,5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.859 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: 0.0354429  Sterimol/B1: 1.98249  Sterimol/B2: 2.85151  Sterimol/B3: 3.63776
  Sterimol/B4: 4.95925  Sterimol/L: 17.6308 
 
 Surface and Volume Properties
  Accessible surface: 484.968  Positive charged surface: 358.793  Negative charged surface: 126.175  Volume: 222.625
  Hydrophobic surface: 401.034  Hydrophilic surface: 83.934
 
 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.