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PUBCHEM-ZINC05766227

 MMsINC code: MMs03379483
Type: Neutral
Formula: C16H26O2
SMILES:   O(C(\C(=C/C=1C(CCCC=1C)(C)C)\C)C)C(=O)C
InChI:   InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h10,13H,7-9H2,1-6H3/b12-10-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.382 g/mol  logS: -4.30232  SlogP: 4.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260348  Sterimol/B1: 2.53762  Sterimol/B2: 3.32903  Sterimol/B3: 5.63156
  Sterimol/B4: 6.06477  Sterimol/L: 12.4408 
 
 Surface and Volume Properties
  Accessible surface: 478.675  Positive charged surface: 333.71  Negative charged surface: 144.965  Volume: 277.375
  Hydrophobic surface: 404.731  Hydrophilic surface: 73.944
 
 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.