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PUBCHEM-ZINC03873792

 MMsINC code: MMs03082053
Type: Ionized
Formula: C21H10F3NO5-2
SMILES:   FC(F)(F)c1cc(N2c3c(Oc4c2cccc4C(=O)[O-])c(ccc3)C(=O)[O-])ccc1
InChI:   InChI=1/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.307 g/mol  logS: -7.02521  SlogP: 3.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119314  Sterimol/B1: 2.46851  Sterimol/B2: 5.5934  Sterimol/B3: 6.17723
  Sterimol/B4: 6.65658  Sterimol/L: 14.2607 
 
 Surface and Volume Properties
  Accessible surface: 590.328  Positive charged surface: 218.259  Negative charged surface: 372.068  Volume: 332.75
  Hydrophobic surface: 329.929  Hydrophilic surface: 260.399
 
 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:


MMs03082052
PUBCHEM-ZINC03873792