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PUBCHEM-ZINC06080069

 MMsINC code: MMs03532710
Type: Tautomer
Formula: C24H20N2O4
SMILES:   Oc1cc(ccc1)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C24H20N2O4/c27-19-8-4-7-18(15-19)21-20(22(28)17-9-12-25-13-10-17)23(29)24(30)26(21)14-11-16-5-2-1-3-6-16/h1-10,12-13,15,21,27-28H,11,14H2/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.07188  SlogP: 3.54707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174091  Sterimol/B1: 4.10707  Sterimol/B2: 4.48578  Sterimol/B3: 6.01966
  Sterimol/B4: 7.30028  Sterimol/L: 16.3335 
 
 Surface and Volume Properties
  Accessible surface: 631.037  Positive charged surface: 370.738  Negative charged surface: 260.299  Volume: 376.625
  Hydrophobic surface: 462.408  Hydrophilic surface: 168.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03532707
PUBCHEM-ZINC06080069