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PUBCHEM-ZINC03873792

 MMsINC code: MMs03082052
Type: Neutral
Formula: C21H12F3NO5
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.323 g/mol  logS: -6.50431  SlogP: 5.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122725  Sterimol/B1: 2.43672  Sterimol/B2: 5.91689  Sterimol/B3: 5.99765
  Sterimol/B4: 6.0028  Sterimol/L: 14.3548 
 
 Surface and Volume Properties
  Accessible surface: 587.958  Positive charged surface: 298.476  Negative charged surface: 289.483  Volume: 334.125
  Hydrophobic surface: 324.694  Hydrophilic surface: 263.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03082053
PUBCHEM-ZINC03873792