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PUBCHEM-ZINC01845902

 MMsINC code: MMs02823919
Type: Neutral
Formula: C6H14O
SMILES:   O(CCCCC)C
InChI:   InChI=1/C6H14O/c1-3-4-5-6-7-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.2926  SlogP: 1.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605626  Sterimol/B1: 2.11379  Sterimol/B2: 2.37511  Sterimol/B3: 2.37567
  Sterimol/B4: 3.11926  Sterimol/L: 12.0792 
 
 Surface and Volume Properties
  Accessible surface: 323.106  Positive charged surface: 276.193  Negative charged surface: 46.9132  Volume: 129.5
  Hydrophobic surface: 290.765  Hydrophilic surface: 32.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.