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PUBCHEM-ZINC05189310

 MMsINC code: MMs03221932
Type: Neutral
Formula: C14H28O2
SMILES:   O(CCO)C1CCCCCCCCCCC1
InChI:   InChI=1/C14H28O2/c15-12-13-16-14-10-8-6-4-2-1-3-5-7-9-11-14/h14-15H,1-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -4.0931  SlogP: 3.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.535171  Sterimol/B1: 3.57635  Sterimol/B2: 4.49904  Sterimol/B3: 5.41741
  Sterimol/B4: 5.49785  Sterimol/L: 10.5826 
 
 Surface and Volume Properties
  Accessible surface: 449.765  Positive charged surface: 367.809  Negative charged surface: 81.9562  Volume: 260.125
  Hydrophobic surface: 404.948  Hydrophilic surface: 44.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.