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CHEMBLOCK-ZINC00716510

 MMsINC code: MMs00507821
Type: Neutral
Formula: C22H14N2O5
SMILES:   O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C22H14N2O5/c25-19(23-18-11-4-3-10-17(18)22(28)29)13-6-5-7-14(12-13)24-20(26)15-8-1-2-9-16(15)21(24)27/h1-12H,(H,23,25)(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.363 g/mol  logS: -5.69798  SlogP: 3.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130852  Sterimol/B1: 2.69233  Sterimol/B2: 3.1152  Sterimol/B3: 4.54071
  Sterimol/B4: 6.04962  Sterimol/L: 18.9272 
 
 Surface and Volume Properties
  Accessible surface: 616.526  Positive charged surface: 318.294  Negative charged surface: 298.233  Volume: 339.375
  Hydrophobic surface: 431.567  Hydrophilic surface: 184.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00507822
CHEMBLOCK-ZINC00716510