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PUBCHEM-ZINC02015619

 MMsINC code: MMs02851892
Type: Neutral
Formula: C8H14O
SMILES:   O=C(C(=C(C)C)CC)C
InChI:   InChI=1/C8H14O/c1-5-8(6(2)3)7(4)9/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.61845  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239359  Sterimol/B1: 2.47955  Sterimol/B2: 2.76435  Sterimol/B3: 3.6676
  Sterimol/B4: 6.81009  Sterimol/L: 9.2184 
 
 Surface and Volume Properties
  Accessible surface: 338.35  Positive charged surface: 214.65  Negative charged surface: 123.701  Volume: 148.25
  Hydrophobic surface: 283.627  Hydrophilic surface: 54.723
 
 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.