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CHEMBRIDGE-ZINC01106287

 MMsINC code: MMs00660700
Type: Tautomer
Formula: C29H21FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cc(Oc2ccccc
2)ccc1
InChI:   InChI=1/C29H21FN2O4/c30-22-13-11-20(12-14-22)27(33)25-26(32(29(35)28(25)34)18-19-6-5-15-31-17-19)21-7-4-10-24(16-21)36-23-8-2-1-3-9-23/h1-17,26,33H,18H2/b27-25-/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.495 g/mol  logS: -6.45005  SlogP: 5.9968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191857  Sterimol/B1: 3.39386  Sterimol/B2: 4.71058  Sterimol/B3: 5.36178
  Sterimol/B4: 8.47773  Sterimol/L: 17.7562 
 
 Surface and Volume Properties
  Accessible surface: 705.021  Positive charged surface: 399.507  Negative charged surface: 305.514  Volume: 441.75
  Hydrophobic surface: 573.433  Hydrophilic surface: 131.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00660697
CHEMBRIDGE-ZINC01106287