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PUBCHEM-ZINC05761748

 MMsINC code: MMs03375089
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C=C(/CC)\C)CC
InChI:   InChI=1/C8H14O/c1-4-7(3)6-8(9)5-2/h6H,4-5H2,1-3H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.80327  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086722  Sterimol/B1: 2.06872  Sterimol/B2: 2.45492  Sterimol/B3: 3.43677
  Sterimol/B4: 4.4096  Sterimol/L: 11.7064 
 
 Surface and Volume Properties
  Accessible surface: 347.685  Positive charged surface: 245.18  Negative charged surface: 102.505  Volume: 150.375
  Hydrophobic surface: 279.999  Hydrophilic surface: 67.686
 
 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.