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IBS-ZINC01467586

 MMsINC code: MMs01769819
Type: Tautomer
Formula: C31H26N2O5
SMILES:   O(c1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc
1)c1ccccc1
InChI:   InChI=1/C31H26N2O5/c1-2-37-24-15-13-22(14-16-24)29(34)27-28(33(31(36)30(27)35)20-21-8-7-17-32-19-21)23-9-6-12-26(18-23)38-25-10-4-3-5-11-25/h3-19,28,34H,2,20H2,1H3/b29-27+/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.558 g/mol  logS: -6.53266  SlogP: 6.2564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0902143  Sterimol/B1: 4.33069  Sterimol/B2: 4.59606  Sterimol/B3: 5.94348
  Sterimol/B4: 10.9839  Sterimol/L: 20.2171 
 
 Surface and Volume Properties
  Accessible surface: 812.332  Positive charged surface: 498.426  Negative charged surface: 313.905  Volume: 481.375
  Hydrophobic surface: 681.709  Hydrophilic surface: 130.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01769816
IBS-ZINC01467586