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PUBCHEM-ZINC05650736

 MMsINC code: MMs03337055
Type: Neutral
Formula: C8H18O3
SMILES:   O(CCCOCC)CCCO
InChI:   InChI=1/C8H18O3/c1-2-10-7-4-8-11-6-3-5-9/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.40403  SlogP: 0.812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265316  Sterimol/B1: 2.15674  Sterimol/B2: 2.37603  Sterimol/B3: 2.37607
  Sterimol/B4: 3.17297  Sterimol/L: 16.6475 
 
 Surface and Volume Properties
  Accessible surface: 434.206  Positive charged surface: 366.141  Negative charged surface: 68.0643  Volume: 180.25
  Hydrophobic surface: 344.242  Hydrophilic surface: 89.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.