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IBS-ZINC01876291

 MMsINC code: MMs01779527
Type: Neutral
Formula: C35H28N2O7
SMILES:   O1c2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)Cc3c4c([nH]c3)cccc4)c2)C(
=O)C(Oc2ccccc2)=C1C
InChI:   InChI=1/C35H28N2O7/c1-22-33(43-25-12-6-3-7-13-25)32(38)28-17-16-26(19-31(28)42-22)44-34(39)30(18-24-20-36-29-15-9-8-14-27(24)29)37-35(40)41-21-23-10-4-2-5-11-23/h2-17,19-20,30,36H,18,21H2,1H3,(H,37,40)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.616 g/mol  logS: -9.08941  SlogP: 6.76297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494669  Sterimol/B1: 2.35208  Sterimol/B2: 6.61653  Sterimol/B3: 7.01641
  Sterimol/B4: 9.04929  Sterimol/L: 22.0213 
 
 Surface and Volume Properties
  Accessible surface: 928.924  Positive charged surface: 513.595  Negative charged surface: 412.519  Volume: 545.875
  Hydrophobic surface: 788.46  Hydrophilic surface: 140.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.