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CHEMBLOCK-ZINC01080305

 MMsINC code: MMs00515189
Type: Ionized
Formula: C20H19F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(C(Cc2ccc(cc2)C)C(=O)[O-])C)cc1
InChI:   InChI=1/C20H20F3NO4/c1-12-3-5-14(6-4-12)11-17(19(26)27)13(2)18(25)24-15-7-9-16(10-8-15)28-20(21,22)23/h3-10,13,17H,11H2,1-2H3,(H,24,25)(H,26,27)/p-1/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.369 g/mol  logS: -5.17605  SlogP: 3.49689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335718  Sterimol/B1: 2.34544  Sterimol/B2: 3.74381  Sterimol/B3: 3.9376
  Sterimol/B4: 8.10785  Sterimol/L: 18.8533 
 
 Surface and Volume Properties
  Accessible surface: 633.412  Positive charged surface: 297.86  Negative charged surface: 335.552  Volume: 347.625
  Hydrophobic surface: 411.015  Hydrophilic surface: 222.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00515188
CHEMBLOCK-ZINC01080305