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PUBCHEM-ZINC03132385

 MMsINC code: MMs02999122
Type: Neutral
Formula: C10H18O2
SMILES:   OC(C(C)=C)CCC(O)C(C)=C
InChI:   InChI=1/C10H18O2/c1-7(2)9(11)5-6-10(12)8(3)4/h9-12H,1,3,5-6H2,2,4H3/t9-,10+

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Potential Energy
Epot(MMFF94)=20.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.61536  SlogP: 1.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917821  Sterimol/B1: 2.77977  Sterimol/B2: 3.28623  Sterimol/B3: 3.96922
  Sterimol/B4: 4.84947  Sterimol/L: 12.5496 
 
 Surface and Volume Properties
  Accessible surface: 412.399  Positive charged surface: 252.354  Negative charged surface: 160.046  Volume: 193.25
  Hydrophobic surface: 262.346  Hydrophilic surface: 150.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.