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PUBCHEM-ZINC06379772

 MMsINC code: MMs03693115
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-/m1/s1

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Potential Energy
Epot(MMFF94)=42.4807 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: 0.0708264  Sterimol/B1: 3.62426  Sterimol/B2: 3.84369  Sterimol/B3: 3.94309
  Sterimol/B4: 6.7245  Sterimol/L: 16.295 
 
 Surface and Volume Properties
  Accessible surface: 559.716  Positive charged surface: 406.408  Negative charged surface: 153.308  Volume: 291.25
  Hydrophobic surface: 452.918  Hydrophilic surface: 106.798
 
 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


MMs03693116
PUBCHEM-ZINC06379772