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CHEMBRIDGE-ZINC01136857

 MMsINC code: MMs00668766
Type: Tautomer
Formula: C25H20FNO4
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2ccccc2)C(=O)C/1=O)c1cc(OC)ccc1
InChI:   InChI=1/C25H20FNO4/c1-31-20-9-5-8-18(14-20)22-21(23(28)17-10-12-19(26)13-11-17)24(29)25(30)27(22)15-16-6-3-2-4-7-16/h2-14,22,28H,15H2,1H3/b23-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.436 g/mol  logS: -5.97586  SlogP: 4.8181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179062  Sterimol/B1: 2.15224  Sterimol/B2: 3.97118  Sterimol/B3: 4.09835
  Sterimol/B4: 10.4916  Sterimol/L: 14.4587 
 
 Surface and Volume Properties
  Accessible surface: 592.339  Positive charged surface: 357.972  Negative charged surface: 234.367  Volume: 382.25
  Hydrophobic surface: 461.805  Hydrophilic surface: 130.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00668765
CHEMBRIDGE-ZINC01136857