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IBS-ZINC02116598

 MMsINC code: MMs01788924
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C(=C/C(C)C)\C)C
InChI:   InChI=1/C8H14O/c1-6(2)5-7(3)8(4)9/h5-6H,1-4H3/b7-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.80327  SlogP: 2.1777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24346  Sterimol/B1: 2.13151  Sterimol/B2: 3.36223  Sterimol/B3: 4.82189
  Sterimol/B4: 4.90698  Sterimol/L: 9.31829 
 
 Surface and Volume Properties
  Accessible surface: 342.314  Positive charged surface: 222.363  Negative charged surface: 119.951  Volume: 151.25
  Hydrophobic surface: 265.456  Hydrophilic surface: 76.858
 
 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.