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PUBCHEM-ZINC05178704

 MMsINC code: MMs03220966
Type: Neutral
Formula: C8H18O3
SMILES:   O(CCCCO)CCCCO
InChI:   InChI=1/C8H18O3/c9-5-1-3-7-11-8-4-2-6-10/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.13518  SlogP: 0.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288197  Sterimol/B1: 2.21248  Sterimol/B2: 2.37515  Sterimol/B3: 2.37592
  Sterimol/B4: 3.04666  Sterimol/L: 16.4497 
 
 Surface and Volume Properties
  Accessible surface: 423.347  Positive charged surface: 355.904  Negative charged surface: 67.4435  Volume: 180.125
  Hydrophobic surface: 310.221  Hydrophilic surface: 113.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.