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PUBCHEM-ZINC06036468

 MMsINC code: MMs03506305
Type: Neutral
Formula: C10H18O
SMILES:   OC(C(C)=C)CCC(C=C)C
InChI:   InChI=1/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,9-11H,1-2,6-7H2,3-4H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.13844  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106695  Sterimol/B1: 1.969  Sterimol/B2: 2.50413  Sterimol/B3: 4.06369
  Sterimol/B4: 5.57598  Sterimol/L: 12.6208 
 
 Surface and Volume Properties
  Accessible surface: 399.099  Positive charged surface: 251.631  Negative charged surface: 147.467  Volume: 184.375
  Hydrophobic surface: 261.796  Hydrophilic surface: 137.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.