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PUBCHEM-ZINC06294803

 MMsINC code: MMs03663268
Type: Tautomer
Formula: C25H21NO5
SMILES:   O(C)c1cc(ccc1O)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C25H21NO5/c1-31-20-14-18(12-13-19(20)27)22-21(23(28)17-10-6-3-7-11-17)24(29)25(30)26(22)15-16-8-4-2-5-9-16/h2-14,22,27-28H,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)=126.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -5.31893  SlogP: 4.3846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261786  Sterimol/B1: 2.20635  Sterimol/B2: 4.76607  Sterimol/B3: 6.64781
  Sterimol/B4: 6.86438  Sterimol/L: 14.1153 
 
 Surface and Volume Properties
  Accessible surface: 585.115  Positive charged surface: 370.42  Negative charged surface: 214.695  Volume: 387.875
  Hydrophobic surface: 412.563  Hydrophilic surface: 172.552
 
 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:


MMs03663267
PUBCHEM-ZINC06294803