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AURORAFEINCHEMIE-ZINC03956813

 MMsINC code: MMs00458548
Type: Neutral
Formula: C34H36O6
SMILES:   O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1O
InChI:   InChI=1/C34H36O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25H2/t30-,31-,32+,33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.656 g/mol  logS: -7.20237  SlogP: 6.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054592  Sterimol/B1: 3.12076  Sterimol/B2: 4.08506  Sterimol/B3: 4.73315
  Sterimol/B4: 11.8415  Sterimol/L: 19.4766 
 
 Surface and Volume Properties
  Accessible surface: 916.583  Positive charged surface: 545.611  Negative charged surface: 370.972  Volume: 543.625
  Hydrophobic surface: 830.412  Hydrophilic surface: 86.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.