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PUBCHEM-ZINC05497145

 MMsINC code: MMs03286743
Type: Neutral
Formula: C20H30O5
SMILES:   OC12C(CC(O)C1(C)C)C(C1C3(CC2=O)CC(O)(C(CC1)C3O)C)=C
InChI:   InChI=1/C20H30O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-14,16,21,23-25H,1,5-9H2,2-4H3/t11-,12-,13-,14-,16-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -2.00151  SlogP: 1.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186183  Sterimol/B1: 2.53949  Sterimol/B2: 3.47644  Sterimol/B3: 4.42575
  Sterimol/B4: 5.87368  Sterimol/L: 13.7547 
 
 Surface and Volume Properties
  Accessible surface: 523.426  Positive charged surface: 381.21  Negative charged surface: 142.215  Volume: 335.375
  Hydrophobic surface: 315.08  Hydrophilic surface: 208.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.