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CHEMBRIDGE-ZINC02878895

 MMsINC code: MMs00732759
Type: Neutral
Formula: C24H17NO5
SMILES:   O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H17NO5/c1-14(15-5-3-2-4-6-15)25-22(27)19-12-11-18(13-20(19)23(25)28)21(26)16-7-9-17(10-8-16)24(29)30/h2-14H,1H3,(H,29,30)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.402 g/mol  logS: -6.07205  SlogP: 4.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928511  Sterimol/B1: 2.30212  Sterimol/B2: 4.87892  Sterimol/B3: 6.27735
  Sterimol/B4: 6.51027  Sterimol/L: 16.2047 
 
 Surface and Volume Properties
  Accessible surface: 642.534  Positive charged surface: 341.481  Negative charged surface: 301.052  Volume: 364.75
  Hydrophobic surface: 434.832  Hydrophilic surface: 207.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00732760
CHEMBRIDGE-ZINC02878895