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PUBCHEM-ZINC02173592

 MMsINC code: MMs02881138
Type: Neutral
Formula: C13H28O2
SMILES:   O(CCCCCCCCCOCC)CC
InChI:   InChI=1/C13H28O2/c1-3-14-12-10-8-6-5-7-9-11-13-15-4-2/h3-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.06454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.365 g/mol  logS: -2.88298  SlogP: 3.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157738  Sterimol/B1: 2.11361  Sterimol/B2: 2.37542  Sterimol/B3: 2.37607
  Sterimol/B4: 3.18911  Sterimol/L: 21.9793 
 
 Surface and Volume Properties
  Accessible surface: 562.884  Positive charged surface: 480.291  Negative charged surface: 82.5925  Volume: 262.5
  Hydrophobic surface: 504.159  Hydrophilic surface: 58.725
 
 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.