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CHEMBRIDGE-ZINC02878894

 MMsINC code: MMs00732757
Type: Neutral
Formula: C29H17N3O4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1ccc(cc1)-c1nc(c2c(n1)cccc2)-c
1ccccc1
InChI:   InChI=1/C29H17N3O4/c33-27-21-15-12-19(29(35)36)16-23(21)28(34)32(27)20-13-10-18(11-14-20)26-30-24-9-5-4-8-22(24)25(31-26)17-6-2-1-3-7-17/h1-16H,(H,35,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.472 g/mol  logS: -9.55837  SlogP: 5.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662657  Sterimol/B1: 2.39114  Sterimol/B2: 2.94467  Sterimol/B3: 3.00244
  Sterimol/B4: 9.82546  Sterimol/L: 21.8462 
 
 Surface and Volume Properties
  Accessible surface: 746.941  Positive charged surface: 377.627  Negative charged surface: 355.215  Volume: 426.875
  Hydrophobic surface: 545.522  Hydrophilic surface: 201.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00732758
CHEMBRIDGE-ZINC02878894