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CHEMBLOCK-ZINC04551031

 MMsINC code: MMs00556394
Type: Neutral
Formula: C24H18N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2ccccc2C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.417 g/mol  logS: -5.72993  SlogP: 3.23077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882019  Sterimol/B1: 2.8243  Sterimol/B2: 2.87047  Sterimol/B3: 4.76652
  Sterimol/B4: 9.69375  Sterimol/L: 15.7442 
 
 Surface and Volume Properties
  Accessible surface: 649.599  Positive charged surface: 341.752  Negative charged surface: 307.847  Volume: 378.625
  Hydrophobic surface: 496.153  Hydrophilic surface: 153.446
 
 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


MMs00556395
CHEMBLOCK-ZINC04551031