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SIAL-ZINC05273972

 MMsINC code: MMs03927414
Type: Neutral
Formula: C24H34O9
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)CC(C)C)CC3(COC(=O)C)C2(C)C(OC(=O)C)
C1O
InChI:   InChI=1/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.527 g/mol  logS: -3.70097  SlogP: 1.6927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135793  Sterimol/B1: 2.14528  Sterimol/B2: 3.19155  Sterimol/B3: 5.73522
  Sterimol/B4: 9.27077  Sterimol/L: 17.0922 
 
 Surface and Volume Properties
  Accessible surface: 674.292  Positive charged surface: 432.643  Negative charged surface: 241.649  Volume: 431.5
  Hydrophobic surface: 476.623  Hydrophilic surface: 197.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.