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PUBCHEM-ZINC02887262

 MMsINC code: MMs02954387
Type: Neutral
Formula: C23H16FNO3
SMILES:   Fc1ccccc1COc1cc(ccc1)\C=C(/C#N)\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C23H16FNO3/c24-22-7-2-1-5-19(22)15-28-21-6-3-4-16(13-21)12-20(14-25)17-8-10-18(11-9-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.383 g/mol  logS: -6.10178  SlogP: 5.43348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130352  Sterimol/B1: 2.48786  Sterimol/B2: 2.78573  Sterimol/B3: 3.63602
  Sterimol/B4: 8.88834  Sterimol/L: 20.791 
 
 Surface and Volume Properties
  Accessible surface: 642.384  Positive charged surface: 330.969  Negative charged surface: 311.414  Volume: 353.375
  Hydrophobic surface: 491.527  Hydrophilic surface: 150.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02954388
PUBCHEM-ZINC02887262