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PUBCHEM-ZINC03871457

 MMsINC code: MMs03080471
Type: Neutral
Formula: C33H34N2O5
SMILES:   O(CC1N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(COc2ccccc2)C(O)C1O)c1ccc
cc1
InChI:   InChI=1/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.644 g/mol  logS: -6.36135  SlogP: 5.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17876  Sterimol/B1: 3.8401  Sterimol/B2: 5.61032  Sterimol/B3: 7.06936
  Sterimol/B4: 8.89847  Sterimol/L: 17.8833 
 
 Surface and Volume Properties
  Accessible surface: 822.087  Positive charged surface: 483.27  Negative charged surface: 338.818  Volume: 522.625
  Hydrophobic surface: 731.256  Hydrophilic surface: 90.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.