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PUBCHEM-ZINC05497722

 MMsINC code: MMs03287083
Type: Neutral
Formula: C20H30O4
SMILES:   OC12C(CC(O)C1(C)C)C(C1C3(CC2O)C=C(C(CC1)C3O)C)=C
InChI:   InChI=1/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12-,13-,14-,15-,16+,17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -1.65755  SlogP: 1.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193373  Sterimol/B1: 2.77225  Sterimol/B2: 3.19046  Sterimol/B3: 5.41605
  Sterimol/B4: 5.89447  Sterimol/L: 13.6526 
 
 Surface and Volume Properties
  Accessible surface: 515.966  Positive charged surface: 402.924  Negative charged surface: 113.042  Volume: 327.25
  Hydrophobic surface: 356.26  Hydrophilic surface: 159.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.