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CHEMBLOCK-ZINC01080307

 MMsINC code: MMs00515192
Type: Neutral
Formula: C20H20F3NO4
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)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.377 g/mol  logS: -4.9156  SlogP: 4.83159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477503  Sterimol/B1: 2.30147  Sterimol/B2: 3.22683  Sterimol/B3: 3.57228
  Sterimol/B4: 8.12352  Sterimol/L: 18.7367 
 
 Surface and Volume Properties
  Accessible surface: 634.672  Positive charged surface: 330.329  Negative charged surface: 304.344  Volume: 344.625
  Hydrophobic surface: 415.781  Hydrophilic surface: 218.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00515193
CHEMBLOCK-ZINC01080307