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CHEMSTAR-ZINC04014946

 MMsINC code: MMs01086670
Type: Neutral
Formula: C35H33N3O6
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CC(NC(OCc2ccccc2)=O)C(=O)NCC(OCc2c
cccc2)=O)cc1
InChI:   InChI=1/C35H33N3O6/c39-33(43-23-26-12-6-2-7-13-26)21-37-34(40)32(38-35(41)44-24-27-14-8-3-9-15-27)18-28-20-36-31-17-16-29(19-30(28)31)42-22-25-10-4-1-5-11-25/h1-17,19-20,32,36H,18,21-24H2,(H,37,40)(H,38,41)/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.664 g/mol  logS: -7.89402  SlogP: 6.24317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575556  Sterimol/B1: 2.37468  Sterimol/B2: 3.46086  Sterimol/B3: 5.08073
  Sterimol/B4: 16.4909  Sterimol/L: 21.6444 
 
 Surface and Volume Properties
  Accessible surface: 1007.58  Positive charged surface: 596.021  Negative charged surface: 406.891  Volume: 567.375
  Hydrophobic surface: 828.348  Hydrophilic surface: 179.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.