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AURORAFEINCHEMIE-ZINC04081735

 MMsINC code: MMs00467023
Type: Neutral
Formula: C22H32O8
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)CC(C)C)CC3(COC(=O)C)C2(C)C(O)C1O
InChI:   InChI=1/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.49 g/mol  logS: -3.0829  SlogP: 1.1219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14899  Sterimol/B1: 2.19621  Sterimol/B2: 3.65829  Sterimol/B3: 4.98915
  Sterimol/B4: 9.39012  Sterimol/L: 15.8055 
 
 Surface and Volume Properties
  Accessible surface: 623.557  Positive charged surface: 411.533  Negative charged surface: 212.025  Volume: 393.625
  Hydrophobic surface: 414.812  Hydrophilic surface: 208.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.