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PUBCHEM-ZINC05821998

 MMsINC code: MMs03401032
Type: Neutral
Formula: C8H16O
SMILES:   O=CCC(CCCC)C
InChI:   InChI=1/C8H16O/c1-3-4-5-8(2)6-7-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.40832  SlogP: 2.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885516  Sterimol/B1: 2.57324  Sterimol/B2: 3.15573  Sterimol/B3: 3.31414
  Sterimol/B4: 3.51363  Sterimol/L: 12.3269 
 
 Surface and Volume Properties
  Accessible surface: 349.442  Positive charged surface: 252.574  Negative charged surface: 96.8686  Volume: 154.75
  Hydrophobic surface: 246.371  Hydrophilic surface: 103.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.