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PUBCHEM-ZINC06924852

 MMsINC code: MMs03904254
Type: Neutral
Formula: C25H16F3N3O6
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])ccc1NC(=O)\C(=C/c1ccc(OC(=O)c2ccc(
OC)cc2)cc1)\C#N
InChI:   InChI=1/C25H16F3N3O6/c1-36-19-9-4-16(5-10-19)24(33)37-20-7-2-15(3-8-20)12-17(14-29)23(32)30-22-11-6-18(31(34)35)13-21(22)25(26,27)28/h2-13H,1H3,(H,30,32)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.412 g/mol  logS: -8.25887  SlogP: 5.69858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366655  Sterimol/B1: 3.49754  Sterimol/B2: 3.90166  Sterimol/B3: 4.62316
  Sterimol/B4: 8.86066  Sterimol/L: 19.7883 
 
 Surface and Volume Properties
  Accessible surface: 765.884  Positive charged surface: 352.423  Negative charged surface: 413.461  Volume: 422.375
  Hydrophobic surface: 474.17  Hydrophilic surface: 291.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.