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PUBCHEM-ZINC05859128

 MMsINC code: MMs03421400
Type: Neutral
Formula: C15H30O2
SMILES:   O(COCC)C1CCCCCCCCCCC1
InChI:   InChI=1/C15H30O2/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,2-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -4.47099  SlogP: 4.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100968  Sterimol/B1: 3.11062  Sterimol/B2: 3.54034  Sterimol/B3: 3.89292
  Sterimol/B4: 6.17482  Sterimol/L: 13.9137 
 
 Surface and Volume Properties
  Accessible surface: 489.234  Positive charged surface: 382.821  Negative charged surface: 106.413  Volume: 277.125
  Hydrophobic surface: 439.092  Hydrophilic surface: 50.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.