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PUBCHEM-ZINC02389606

 MMsINC code: MMs02886927
Type: Neutral
Formula: C8H16O
SMILES:   O=CC(CCC)CCC
InChI:   InChI=1/C8H16O/c1-3-5-8(7-9)6-4-2/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.30418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.09487  SlogP: 2.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874023  Sterimol/B1: 2.49222  Sterimol/B2: 2.92462  Sterimol/B3: 2.99117
  Sterimol/B4: 4.94374  Sterimol/L: 12.2349 
 
 Surface and Volume Properties
  Accessible surface: 357.033  Positive charged surface: 259.361  Negative charged surface: 97.6714  Volume: 155.25
  Hydrophobic surface: 268.159  Hydrophilic surface: 88.874
 
 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.