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ALFAAESAR-ZINC04293544

 MMsINC code: MMs00024728
Type: Ionized
Formula: C17H8F6O4-2
SMILES:   FC(F)(F)C(C(F)(F)F)(c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.235 g/mol  logS: -5.56261  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177685  Sterimol/B1: 2.78835  Sterimol/B2: 3.36486  Sterimol/B3: 4.9826
  Sterimol/B4: 6.03141  Sterimol/L: 15.1523 
 
 Surface and Volume Properties
  Accessible surface: 521.495  Positive charged surface: 154.272  Negative charged surface: 367.223  Volume: 287.125
  Hydrophobic surface: 207.214  Hydrophilic surface: 314.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00024727
ALFAAESAR-ZINC04293544