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PUBCHEM-ZINC06295305

 MMsINC code: MMs03664101
Type: Tautomer
Formula: C25H21NO4
SMILES:   Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C25H21NO4/c1-16-10-12-18(13-11-16)23(28)21-22(19-8-5-9-20(27)14-19)26(25(30)24(21)29)15-17-6-3-2-4-7-17/h2-14,22,27-28H,15H2,1H3/b23-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -5.74247  SlogP: 4.68442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260314  Sterimol/B1: 2.57125  Sterimol/B2: 5.00932  Sterimol/B3: 5.27209
  Sterimol/B4: 8.06512  Sterimol/L: 15.0774 
 
 Surface and Volume Properties
  Accessible surface: 614.026  Positive charged surface: 345.312  Negative charged surface: 268.714  Volume: 385.5
  Hydrophobic surface: 470.674  Hydrophilic surface: 143.352
 
 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:


MMs03664099
PUBCHEM-ZINC06295305