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PUBCHEM-ZINC05821443

 MMsINC code: MMs03400491
Type: Neutral
Formula: C8H18O2
SMILES:   O(CCCC)CCCOC
InChI:   InChI=1/C8H18O2/c1-3-4-7-10-8-5-6-9-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.12179  SlogP: 1.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307003  Sterimol/B1: 2.35234  Sterimol/B2: 2.37512  Sterimol/B3: 2.37579
  Sterimol/B4: 2.98946  Sterimol/L: 15.6454 
 
 Surface and Volume Properties
  Accessible surface: 407.327  Positive charged surface: 352.453  Negative charged surface: 54.8735  Volume: 173.75
  Hydrophobic surface: 369.286  Hydrophilic surface: 38.041
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.