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PUBCHEM-ZINC06379563

 MMsINC code: MMs03692853
Type: Neutral
Formula: C16H28O2
SMILES:   OC(=O)C(CCCC)C\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C16H28O2/c1-5-6-10-15(16(17)18)12-11-14(4)9-7-8-13(2)3/h8,11,15H,5-7,9-10,12H2,1-4H3,(H,17,18)/b14-11+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.398 g/mol  logS: -4.73544  SlogP: 4.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584181  Sterimol/B1: 3.18317  Sterimol/B2: 3.77332  Sterimol/B3: 3.87393
  Sterimol/B4: 5.76225  Sterimol/L: 18.3402 
 
 Surface and Volume Properties
  Accessible surface: 562.873  Positive charged surface: 411.052  Negative charged surface: 151.821  Volume: 291.625
  Hydrophobic surface: 456.401  Hydrophilic surface: 106.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03692854
PUBCHEM-ZINC06379563