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ASINEX-ZINC01238053

 MMsINC code: MMs00233796
Type: Neutral
Formula: C21H18F3NO4
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C21H18F3NO4/c22-21(23,24)15-5-3-4-14(12-15)18(26)13-8-10-25(11-9-13)19(27)16-6-1-2-7-17(16)20(28)29/h1-7,12-13H,8-11H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.372 g/mol  logS: -4.85908  SlogP: 4.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118336  Sterimol/B1: 2.49651  Sterimol/B2: 4.35914  Sterimol/B3: 4.57354
  Sterimol/B4: 6.58026  Sterimol/L: 16.8694 
 
 Surface and Volume Properties
  Accessible surface: 614.638  Positive charged surface: 311.336  Negative charged surface: 303.302  Volume: 347.125
  Hydrophobic surface: 381.615  Hydrophilic surface: 233.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00233797
ASINEX-ZINC01238053