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PUBCHEM-ZINC05132715

 MMsINC code: MMs03207686
Type: Neutral
Formula: C15H20O2
SMILES:   O1C2\C(=C\CC\C=C(/CCC2)\C)\C(=C/C)\C1=O
InChI:   InChI=1/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3+,13-9-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.323 g/mol  logS: -3.47389  SlogP: 3.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835009  Sterimol/B1: 2.47622  Sterimol/B2: 2.78231  Sterimol/B3: 3.57062
  Sterimol/B4: 6.1761  Sterimol/L: 13.1778 
 
 Surface and Volume Properties
  Accessible surface: 446.535  Positive charged surface: 291.484  Negative charged surface: 155.051  Volume: 244.125
  Hydrophobic surface: 342.671  Hydrophilic surface: 103.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.