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PUBCHEM-ZINC05761753

 MMsINC code: MMs03375094
Type: Neutral
Formula: C8H14O
SMILES:   O=C/C(=C/C(C)C)/CC
InChI:   InChI=1/C8H14O/c1-4-8(6-9)5-7(2)3/h5-7H,4H2,1-3H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -2.01233  SlogP: 2.1777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199694  Sterimol/B1: 2.62486  Sterimol/B2: 3.01362  Sterimol/B3: 3.33538
  Sterimol/B4: 4.63272  Sterimol/L: 10.3877 
 
 Surface and Volume Properties
  Accessible surface: 340.052  Positive charged surface: 236.282  Negative charged surface: 103.77  Volume: 150.625
  Hydrophobic surface: 223.459  Hydrophilic surface: 116.593
 
 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.