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NCID-ZINC05706958

 MMsINC code: MMs02487777
Type: Neutral
Formula: C17H24O5
SMILES:   O1C2C(CC3(C(CCC3O)C(C2)C)COC(=O)C)C(=C)C1=O
InChI:   InChI=1/C17H24O5/c1-9-6-14-12(10(2)16(20)22-14)7-17(8-21-11(3)18)13(9)4-5-15(17)19/h9,12-15,19H,2,4-8H2,1,3H3/t9-,12+,13+,14-,15+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=134.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.374 g/mol  logS: -2.47181  SlogP: 1.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359615  Sterimol/B1: 2.47406  Sterimol/B2: 2.48754  Sterimol/B3: 5.94554
  Sterimol/B4: 8.88463  Sterimol/L: 12.2335 
 
 Surface and Volume Properties
  Accessible surface: 516.413  Positive charged surface: 335.588  Negative charged surface: 180.825  Volume: 293.75
  Hydrophobic surface: 323.122  Hydrophilic surface: 193.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.