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PUBCHEM-ZINC05189121

 MMsINC code: MMs03221916
Type: Neutral
Formula: C8H14O
SMILES:   O=CC1CCCCCC1
InChI:   InChI=1/C8H14O/c9-7-8-5-3-1-2-4-6-8/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.99283  SlogP: 2.1557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257127  Sterimol/B1: 2.43744  Sterimol/B2: 3.31473  Sterimol/B3: 3.57518
  Sterimol/B4: 4.76566  Sterimol/L: 9.33777 
 
 Surface and Volume Properties
  Accessible surface: 314.354  Positive charged surface: 231.893  Negative charged surface: 82.4618  Volume: 141.375
  Hydrophobic surface: 257.396  Hydrophilic surface: 56.958
 
 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.