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SIAL-ZINC04534087

 MMsINC code: MMs03919070
Type: Neutral
Formula: C22H34O7
SMILES:   O1C2(C)C(O)(C3(C(C(OC(=O)C)C2O)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
InChI:   InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.507 g/mol  logS: -3.34171  SlogP: 1.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25738  Sterimol/B1: 2.49472  Sterimol/B2: 3.30434  Sterimol/B3: 5.37405
  Sterimol/B4: 9.59315  Sterimol/L: 13.2997 
 
 Surface and Volume Properties
  Accessible surface: 571.984  Positive charged surface: 371.784  Negative charged surface: 200.199  Volume: 386.25
  Hydrophobic surface: 359.86  Hydrophilic surface: 212.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.