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PUBCHEM-ZINC06554141

 MMsINC code: MMs03793095
Type: Tautomer
Formula: C24H18FNO4
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2ccccc2)C(=O)C/1=O)c1ccc(O)cc1
InChI:   InChI=1/C24H18FNO4/c25-18-10-6-17(7-11-18)22(28)20-21(16-8-12-19(27)13-9-16)26(24(30)23(20)29)14-15-4-2-1-3-5-15/h1-13,21,27-28H,14H2/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.409 g/mol  logS: -5.56353  SlogP: 4.5151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308704  Sterimol/B1: 3.01542  Sterimol/B2: 3.28296  Sterimol/B3: 7.12169
  Sterimol/B4: 7.2125  Sterimol/L: 14.8675 
 
 Surface and Volume Properties
  Accessible surface: 608.628  Positive charged surface: 326.703  Negative charged surface: 281.925  Volume: 368.125
  Hydrophobic surface: 440.111  Hydrophilic surface: 168.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03793092
PUBCHEM-ZINC06554141