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PUBCHEM-ZINC06295327

 MMsINC code: MMs03664171
Type: Tautomer
Formula: C25H20FNO3
SMILES:   Fc1ccccc1C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C25H20FNO3/c1-16-11-13-18(14-12-16)23(28)21-22(19-9-5-6-10-20(19)26)27(25(30)24(21)29)15-17-7-3-2-4-8-17/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)=106.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.437 g/mol  logS: -6.3994  SlogP: 5.11792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115922  Sterimol/B1: 2.97243  Sterimol/B2: 4.57316  Sterimol/B3: 4.97199
  Sterimol/B4: 6.15592  Sterimol/L: 16.7377 
 
 Surface and Volume Properties
  Accessible surface: 607.012  Positive charged surface: 336.047  Negative charged surface: 270.965  Volume: 375.25
  Hydrophobic surface: 518.635  Hydrophilic surface: 88.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03664167
PUBCHEM-ZINC06295327