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PUBCHEM-ZINC03870479

 MMsINC code: MMs03079640
Type: Neutral
Formula: C22H34O5
SMILES:   O1C2(C(C3(C(C(O)C2OC(=O)C)C(CCC3)(C)C)C)C(=O)CC1(C=C)C)C
InChI:   InChI=1/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17+,18+,20-,21+,22-/m0/s1

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Potential Energy
Epot(MMFF94)=158.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.509 g/mol  logS: -4.95884  SlogP: 3.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422839  Sterimol/B1: 2.29957  Sterimol/B2: 4.55819  Sterimol/B3: 4.79159
  Sterimol/B4: 9.75517  Sterimol/L: 12.5557 
 
 Surface and Volume Properties
  Accessible surface: 555.586  Positive charged surface: 360.029  Negative charged surface: 195.557  Volume: 374.5
  Hydrophobic surface: 378.413  Hydrophilic surface: 177.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.