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CHEMBRIDGE-ZINC04828839

 MMsINC code: MMs00794561
Type: Neutral
Formula: C23H16FNO3
SMILES:   Fc1cc(ccc1)/C(=C/c1ccc(OCc2ccc(cc2)C(O)=O)cc1)/C#N
InChI:   InChI=1/C23H16FNO3/c24-21-3-1-2-19(13-21)20(14-25)12-16-6-10-22(11-7-16)28-15-17-4-8-18(9-5-17)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)=105.162 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: 0.0616618  Sterimol/B1: 2.46242  Sterimol/B2: 2.97305  Sterimol/B3: 4.94129
  Sterimol/B4: 7.37004  Sterimol/L: 19.8666 
 
 Surface and Volume Properties
  Accessible surface: 639.453  Positive charged surface: 334.099  Negative charged surface: 305.354  Volume: 350.625
  Hydrophobic surface: 458.772  Hydrophilic surface: 180.681
 
 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


MMs00794562
CHEMBRIDGE-ZINC04828839