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SIAL-ZINC04543723

 MMsINC code: MMs03921604
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-/m1/s1

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Potential Energy
Epot(MMFF94)=150.168 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: 0.226327  Sterimol/B1: 2.09048  Sterimol/B2: 3.53445  Sterimol/B3: 4.90524
  Sterimol/B4: 9.75334  Sterimol/L: 12.7496 
 
 Surface and Volume Properties
  Accessible surface: 581.953  Positive charged surface: 378.183  Negative charged surface: 203.769  Volume: 375.25
  Hydrophobic surface: 403.56  Hydrophilic surface: 178.393
 
 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.