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CHEMSTAR-ZINC04048091

 MMsINC code: MMs01090423
Type: Tautomer
Formula: C32H40N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(N=C(C)C(C(OCC(C)C)=O)C2c2ccc(N(CC)
CC)cc2)=C1
InChI:   InChI=1/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-17,20,24,29-31H,7-8,18-19H2,1-6H3/t24-,29+,30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.682 g/mol  logS: -5.79829  SlogP: 6.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111236  Sterimol/B1: 2.92367  Sterimol/B2: 4.5478  Sterimol/B3: 5.33794
  Sterimol/B4: 11.5507  Sterimol/L: 19.9528 
 
 Surface and Volume Properties
  Accessible surface: 872.455  Positive charged surface: 618.221  Negative charged surface: 254.234  Volume: 529.125
  Hydrophobic surface: 698.782  Hydrophilic surface: 173.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01090422
CHEMSTAR-ZINC04048091