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MDPI-ZINC04273576

 MMsINC code: MMs02186715
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C=C(/C(C)C)\C)C
InChI:   InChI=1/C8H14O/c1-6(2)7(3)5-8(4)9/h5-6H,1-4H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -2.11672  SlogP: 2.1777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174427  Sterimol/B1: 2.38796  Sterimol/B2: 3.01667  Sterimol/B3: 3.78031
  Sterimol/B4: 4.83998  Sterimol/L: 10.5014 
 
 Surface and Volume Properties
  Accessible surface: 337.316  Positive charged surface: 225.404  Negative charged surface: 111.912  Volume: 150.125
  Hydrophobic surface: 267.778  Hydrophilic surface: 69.538
 
 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.