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NCID-ZINC05841992

 MMsINC code: MMs02505819
Type: Neutral
Formula: C33H40O6
SMILES:   O(Cc1ccccc1)C1CCC(C(C(O)(CCc2ccccc2)C)C(OC)=O)C1(O)COCc1cccc
c1
InChI:   InChI=1/C33H40O6/c1-32(35,21-20-25-12-6-3-7-13-25)30(31(34)37-2)28-18-19-29(39-23-27-16-10-5-11-17-27)33(28,36)24-38-22-26-14-8-4-9-15-26/h3-17,28-30,35-36H,18-24H2,1-2H3/t28-,29+,30-,32-,33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.677 g/mol  logS: -6.15825  SlogP: 5.63547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110705  Sterimol/B1: 3.35184  Sterimol/B2: 4.8334  Sterimol/B3: 5.95997
  Sterimol/B4: 8.53884  Sterimol/L: 21.1216 
 
 Surface and Volume Properties
  Accessible surface: 848.043  Positive charged surface: 559.26  Negative charged surface: 288.783  Volume: 535.875
  Hydrophobic surface: 759.385  Hydrophilic surface: 88.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.