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CHEMBLOCK-ZINC04689648

 MMsINC code: MMs00569485
Type: Neutral
Formula: C21H22F3NO4
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)C(C(O)=O)C)cc1
InChI:   InChI=1/C21H22F3NO4/c1-12-8-13(2)10-15(9-12)11-18(14(3)20(27)28)19(26)25-16-4-6-17(7-5-16)29-21(22,23)24/h4-10,14,18H,11H2,1-3H3,(H,25,26)(H,27,28)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.404 g/mol  logS: -5.38952  SlogP: 5.14001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064404  Sterimol/B1: 2.09939  Sterimol/B2: 3.65744  Sterimol/B3: 4.1599
  Sterimol/B4: 7.12181  Sterimol/L: 18.9709 
 
 Surface and Volume Properties
  Accessible surface: 631.391  Positive charged surface: 325.034  Negative charged surface: 306.357  Volume: 362.625
  Hydrophobic surface: 420.198  Hydrophilic surface: 211.193
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569486
CHEMBLOCK-ZINC04689648