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PUBCHEM-ZINC02015599

 MMsINC code: MMs02851874
Type: Neutral
Formula: C8H14O
SMILES:   O=C(CCC)C=C(C)C
InChI:   InChI=1/C8H14O/c1-4-5-8(9)6-7(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3961 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: 0.0435905  Sterimol/B1: 2.46442  Sterimol/B2: 2.58834  Sterimol/B3: 3.13206
  Sterimol/B4: 3.56492  Sterimol/L: 12.0268 
 
 Surface and Volume Properties
  Accessible surface: 350.741  Positive charged surface: 249.793  Negative charged surface: 100.948  Volume: 151.375
  Hydrophobic surface: 303.06  Hydrophilic surface: 47.681
 
 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.