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CHEMBLOCK-ZINC01423567

 MMsINC code: MMs00519754
Type: Neutral
Formula: C19H18F3NO4
SMILES:   FC(F)(F)Oc1ccc(NC(=O)CC(C(C)c2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C19H18F3NO4/c1-12(13-5-3-2-4-6-13)16(18(25)26)11-17(24)23-14-7-9-15(10-8-14)27-19(20,21)22/h2-10,12,16H,11H2,1H3,(H,23,24)(H,25,26)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.35 g/mol  logS: -4.75513  SlogP: 4.8382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670456  Sterimol/B1: 2.13618  Sterimol/B2: 2.79774  Sterimol/B3: 5.9889
  Sterimol/B4: 6.06444  Sterimol/L: 18.2041 
 
 Surface and Volume Properties
  Accessible surface: 605.717  Positive charged surface: 315.731  Negative charged surface: 289.986  Volume: 328.75
  Hydrophobic surface: 375.786  Hydrophilic surface: 229.931
 
 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


MMs00519755
CHEMBLOCK-ZINC01423567