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CHEMSTAR-ZINC04208045

 MMsINC code: MMs01111599
Type: Neutral
Formula: C21H18F6N2O7
SMILES:   FC(F)(F)C(O)(C(OC)=O)c1ccc(NC(=O)NC(Oc2ccccc2)(C(OC)=O)C(F)(
F)F)cc1
InChI:   InChI=1/C21H18F6N2O7/c1-34-15(30)18(33,20(22,23)24)12-8-10-13(11-9-12)28-17(32)29-19(16(31)35-2,21(25,26)27)36-14-6-4-3-5-7-14/h3-11,33H,1-2H3,(H2,28,29,32)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.37 g/mol  logS: -6.08221  SlogP: 4.3929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907346  Sterimol/B1: 3.47553  Sterimol/B2: 4.063  Sterimol/B3: 5.72389
  Sterimol/B4: 5.86735  Sterimol/L: 19.8716 
 
 Surface and Volume Properties
  Accessible surface: 722.849  Positive charged surface: 374.816  Negative charged surface: 348.033  Volume: 400.25
  Hydrophobic surface: 441.354  Hydrophilic surface: 281.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.