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CHEMSTAR-ZINC04081143

 MMsINC code: MMs01100298
Type: Tautomer
Formula: C35H36N2O4
SMILES:   O(CCOC(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1cc2c3c(n(c2cc1)CC)c
ccc3)c1ccccc1
InChI:   InChI=1/C35H36N2O4/c1-5-37-28-14-10-9-13-25(28)26-19-23(15-16-29(26)37)32-31(34(39)41-18-17-40-24-11-7-6-8-12-24)22(2)36-27-20-35(3,4)21-30(38)33(27)32/h6-16,19,31-32H,5,17-18,20-21H2,1-4H3/t31-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.683 g/mol  logS: -8.30116  SlogP: 7.5205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142866  Sterimol/B1: 2.47818  Sterimol/B2: 4.65423  Sterimol/B3: 8.08237
  Sterimol/B4: 11.6398  Sterimol/L: 19.4825 
 
 Surface and Volume Properties
  Accessible surface: 877.417  Positive charged surface: 561.967  Negative charged surface: 307.011  Volume: 541
  Hydrophobic surface: 763.487  Hydrophilic surface: 113.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01100296
CHEMSTAR-ZINC04081143