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PUBCHEM-ZINC05335578

 MMsINC code: MMs03243306
Type: Neutral
Formula: C16H13F3N2O5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(Cc2ccc(O)cc2)C(O)=O)cc1
InChI:   InChI=1/C16H13F3N2O5/c17-16(18,19)10-3-6-12(14(8-10)21(25)26)20-13(15(23)24)7-9-1-4-11(22)5-2-9/h1-6,8,13,20,22H,7H2,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.283 g/mol  logS: -4.49138  SlogP: 3.73847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22347  Sterimol/B1: 4.03206  Sterimol/B2: 4.46757  Sterimol/B3: 4.9481
  Sterimol/B4: 7.05664  Sterimol/L: 14.0062 
 
 Surface and Volume Properties
  Accessible surface: 559.141  Positive charged surface: 227.117  Negative charged surface: 332.023  Volume: 295.125
  Hydrophobic surface: 252.319  Hydrophilic surface: 306.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03243307
PUBCHEM-ZINC05335578