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PUBCHEM-ZINC05854246

 MMsINC code: MMs03418674
Type: Neutral
Formula: C19H32O2
SMILES:   O(CC)C(=O)\C=C(/C=C/CC(CCC1CCCCC1)C)\C
InChI:   InChI=1/C19H32O2/c1-4-21-19(20)15-17(3)10-8-9-16(2)13-14-18-11-6-5-7-12-18/h8,10,15-16,18H,4-7,9,11-14H2,1-3H3/b10-8+,17-15-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.463 g/mol  logS: -7.66583  SlogP: 5.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336481  Sterimol/B1: 2.56467  Sterimol/B2: 3.15641  Sterimol/B3: 3.79039
  Sterimol/B4: 8.54221  Sterimol/L: 18.4423 
 
 Surface and Volume Properties
  Accessible surface: 636.196  Positive charged surface: 465.41  Negative charged surface: 170.786  Volume: 332.125
  Hydrophobic surface: 552.767  Hydrophilic surface: 83.429
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.