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ASINEX-ZINC01413219

 MMsINC code: MMs00253725
Type: Tautomer
Formula: C25H20FNO4
SMILES:   Fc1ccc(cc1)C\1N(CCc2ccc(O)cc2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C25H20FNO4/c26-19-10-8-17(9-11-19)22-21(23(29)18-4-2-1-3-5-18)24(30)25(31)27(22)15-14-16-6-12-20(28)13-7-16/h1-13,22,28-29H,14-15H2/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.436 g/mol  logS: -5.625  SlogP: 4.29117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615789  Sterimol/B1: 3.58  Sterimol/B2: 3.72311  Sterimol/B3: 4.09566
  Sterimol/B4: 7.37304  Sterimol/L: 19.1708 
 
 Surface and Volume Properties
  Accessible surface: 658.329  Positive charged surface: 350.956  Negative charged surface: 307.372  Volume: 384.5
  Hydrophobic surface: 519.244  Hydrophilic surface: 139.085
 
 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:


MMs00253722
ASINEX-ZINC01413219