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CHEMBRIDGE-ZINC00692830

 MMsINC code: MMs00640800
Type: Neutral
Formula: C24H18N2O5
SMILES:   O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C24H18N2O5/c1-14(15-7-3-2-4-8-15)26-22(28)17-12-11-16(13-19(17)23(26)29)21(27)25-20-10-6-5-9-18(20)24(30)31/h2-14H,1H3,(H,25,27)(H,30,31)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.417 g/mol  logS: -5.96923  SlogP: 4.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601402  Sterimol/B1: 2.38722  Sterimol/B2: 4.57421  Sterimol/B3: 5.24374
  Sterimol/B4: 6.9629  Sterimol/L: 20.1308 
 
 Surface and Volume Properties
  Accessible surface: 665.062  Positive charged surface: 354.958  Negative charged surface: 310.105  Volume: 376
  Hydrophobic surface: 472.043  Hydrophilic surface: 193.019
 
 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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Ions/Tautomers related molecules


MMs00640801
CHEMBRIDGE-ZINC00692830