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PUBCHEM-ZINC02503363

 MMsINC code: MMs02889981
Type: Ionized
Formula: C26H15F3NO4-
SMILES:   FC(F)(F)c1ccccc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)C(=O)[O-
])C1=O
InChI:   InChI=1/C26H16F3NO4/c27-26(28,29)17-11-5-6-12-18(17)30-22(31)20-19-13-7-1-3-9-15(13)25(24(33)34,21(20)23(30)32)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,33,34)/p-1/t19-,20-,21-,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.403 g/mol  logS: -6.37015  SlogP: 3.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1872  Sterimol/B1: 2.35984  Sterimol/B2: 4.13988  Sterimol/B3: 5.54292
  Sterimol/B4: 9.28915  Sterimol/L: 14.5755 
 
 Surface and Volume Properties
  Accessible surface: 626.97  Positive charged surface: 268.514  Negative charged surface: 358.457  Volume: 385.375
  Hydrophobic surface: 445.941  Hydrophilic surface: 181.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02889980
PUBCHEM-ZINC02503363