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NCID-ZINC05339562

 MMsINC code: MMs02452536
Type: Neutral
Formula: C36H41NO6
SMILES:   O(Cc1ccccc1)C(C(OCc1ccccc1)C(O)COCc1ccccc1)C(OCc1ccccc1)C(=O
)N(C)C
InChI:   InChI=1/C36H41NO6/c1-37(2)36(39)35(43-26-31-21-13-6-14-22-31)34(42-25-30-19-11-5-12-20-30)33(41-24-29-17-9-4-10-18-29)32(38)27-40-23-28-15-7-3-8-16-28/h3-22,32-35,38H,23-27H2,1-2H3/t32-,33-,34-,35+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.725 g/mol  logS: -7.09674  SlogP: 6.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238832  Sterimol/B1: 2.44045  Sterimol/B2: 6.268  Sterimol/B3: 9.98779
  Sterimol/B4: 10.8953  Sterimol/L: 19.4794 
 
 Surface and Volume Properties
  Accessible surface: 959.541  Positive charged surface: 568.792  Negative charged surface: 390.75  Volume: 593.25
  Hydrophobic surface: 886.67  Hydrophilic surface: 72.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.