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PUBCHEM-ZINC05767479

 MMsINC code: MMs03380226
Type: Neutral
Formula: C17H24O6
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(O)C1O)C
InChI:   InChI=1/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.373 g/mol  logS: -1.94398  SlogP: 0.5541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.349905  Sterimol/B1: 2.25384  Sterimol/B2: 4.2346  Sterimol/B3: 4.47125
  Sterimol/B4: 9.41147  Sterimol/L: 11.0261 
 
 Surface and Volume Properties
  Accessible surface: 511.084  Positive charged surface: 332.754  Negative charged surface: 178.33  Volume: 298.5
  Hydrophobic surface: 345.278  Hydrophilic surface: 165.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.