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PUBCHEM-ZINC01845516

 MMsINC code: MMs02823798
Type: Neutral
Formula: C8H14O
SMILES:   OCC=C1CCCCC1
InChI:   InChI=1/C8H14O/c9-7-6-8-4-2-1-3-5-8/h6,9H,1-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.98865  SlogP: 1.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120109  Sterimol/B1: 2.94248  Sterimol/B2: 2.98621  Sterimol/B3: 3.4492
  Sterimol/B4: 4.37827  Sterimol/L: 10.6712 
 
 Surface and Volume Properties
  Accessible surface: 329.575  Positive charged surface: 254.639  Negative charged surface: 74.9362  Volume: 143
  Hydrophobic surface: 251.981  Hydrophilic surface: 77.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.