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PUBCHEM-ZINC05857210

 MMsINC code: MMs03420354
Type: Neutral
Formula: C22H30O7
SMILES:   O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4O)C(CCC3)(COC(=O)C)C
InChI:   InChI=1/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15-,17+,18+,19+,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.475 g/mol  logS: -2.58334  SlogP: 0.948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.360605  Sterimol/B1: 2.98541  Sterimol/B2: 4.7086  Sterimol/B3: 5.09007
  Sterimol/B4: 7.88839  Sterimol/L: 13.4499 
 
 Surface and Volume Properties
  Accessible surface: 570.813  Positive charged surface: 394.743  Negative charged surface: 176.07  Volume: 368.125
  Hydrophobic surface: 366.568  Hydrophilic surface: 204.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.