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PUBCHEM-ZINC05133459

 MMsINC code: MMs03208374
Type: Neutral
Formula: C8H14O
SMILES:   OC1CCCCCC=C1
InChI:   InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h4,6,8-9H,1-3,5,7H2/b6-4+/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.67201  SlogP: 1.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230118  Sterimol/B1: 2.3405  Sterimol/B2: 2.8961  Sterimol/B3: 3.56513
  Sterimol/B4: 4.53447  Sterimol/L: 9.41416 
 
 Surface and Volume Properties
  Accessible surface: 313.373  Positive charged surface: 236.079  Negative charged surface: 77.294  Volume: 140.75
  Hydrophobic surface: 245.598  Hydrophilic surface: 67.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.