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CHEMBLOCK-ZINC01796621

 MMsINC code: MMs00528790
Type: Neutral
Formula: C24H16FNO2
SMILES:   Fc1cc2c(nc(cc2C(O)=O)-c2ccc(cc2)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C24H16FNO2/c25-19-12-13-22-20(14-19)21(24(27)28)15-23(26-22)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-15H,(H,27,28)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.395 g/mol  logS: -7.50716  SlogP: 5.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.74103e-05  Sterimol/B1: 2.1036  Sterimol/B2: 2.10733  Sterimol/B3: 4.69376
  Sterimol/B4: 6.00862  Sterimol/L: 20.9652 
 
 Surface and Volume Properties
  Accessible surface: 638.784  Positive charged surface: 300.822  Negative charged surface: 326.891  Volume: 351.625
  Hydrophobic surface: 531.682  Hydrophilic surface: 107.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00528791
CHEMBLOCK-ZINC01796621