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CHEMSTAR-ZINC04018607

 MMsINC code: MMs01088759
Type: Tautomer
Formula: C33H33NO4
SMILES:   OC=1CC(CC(=O)C=1C(C=1C(=O)CC(CC=1O)c1ccccc1)c1ccc(N(C)C)cc1)
c1ccccc1
InChI:   InChI=1/C33H33NO4/c1-34(2)26-15-13-23(14-16-26)31(32-27(35)17-24(18-28(32)36)21-9-5-3-6-10-21)33-29(37)19-25(20-30(33)38)22-11-7-4-8-12-22/h3-16,24-25,31,35,37H,17-20H2,1-2H3/t24-,25+,31+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.63 g/mol  logS: -5.49678  SlogP: 6.7538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149481  Sterimol/B1: 2.31278  Sterimol/B2: 4.36543  Sterimol/B3: 4.86031
  Sterimol/B4: 14.0222  Sterimol/L: 18.6041 
 
 Surface and Volume Properties
  Accessible surface: 805.172  Positive charged surface: 543.775  Negative charged surface: 261.398  Volume: 500.25
  Hydrophobic surface: 712.521  Hydrophilic surface: 92.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01088752
CHEMSTAR-ZINC04018607