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PUBCHEM-ZINC03070124

 MMsINC code: MMs02989158
Type: Neutral
Formula: C8H14O
SMILES:   OC(C(C)=C)CCC=C
InChI:   InChI=1/C8H14O/c1-4-5-6-8(9)7(2)3/h4,8-9H,1-2,5-6H2,3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.108  SlogP: 1.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132194  Sterimol/B1: 2.25779  Sterimol/B2: 2.46852  Sterimol/B3: 4.16221
  Sterimol/B4: 4.87067  Sterimol/L: 11.3396 
 
 Surface and Volume Properties
  Accessible surface: 349.788  Positive charged surface: 213.92  Negative charged surface: 135.868  Volume: 151.75
  Hydrophobic surface: 224.093  Hydrophilic surface: 125.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.