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PUBCHEM-ZINC02003412

 MMsINC code: MMs02844888
Type: Neutral
Formula: C8H14O
SMILES:   O=C\C(=C\C(C)(C)C)\C
InChI:   InChI=1/C8H14O/c1-7(6-9)5-8(2,3)4/h5-6H,1-4H3/b7-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9479 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: 0.256617  Sterimol/B1: 2.58763  Sterimol/B2: 3.60873  Sterimol/B3: 3.62486
  Sterimol/B4: 4.55465  Sterimol/L: 9.55475 
 
 Surface and Volume Properties
  Accessible surface: 324.119  Positive charged surface: 209.516  Negative charged surface: 114.603  Volume: 146
  Hydrophobic surface: 218.149  Hydrophilic surface: 105.97
 
 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.