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CHEMBRIDGE-ZINC04996999

 MMsINC code: MMs00824197
Type: Neutral
Formula: C16H26O4
SMILES:   OC(=O)/C(/C(=C\C(O)=O)/C)=C/CC(CCCC(C)C)C
InChI:   InChI=1/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10+,14-9+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=46.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.38 g/mol  logS: -5.37642  SlogP: 3.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108289  Sterimol/B1: 3.3803  Sterimol/B2: 4.09556  Sterimol/B3: 4.76173
  Sterimol/B4: 5.82653  Sterimol/L: 15.8647 
 
 Surface and Volume Properties
  Accessible surface: 571.512  Positive charged surface: 387.026  Negative charged surface: 184.486  Volume: 298.625
  Hydrophobic surface: 325.827  Hydrophilic surface: 245.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00824198
CHEMBRIDGE-ZINC04996999