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CHEMBRIDGE-ZINC02878894

 MMsINC code: MMs00732758
Type: Ionized
Formula: C29H16N3O4-
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)[O-])c1ccc(cc1)-c1nc(c2c(n1)cccc2
)-c1ccccc1
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.464 g/mol  logS: -9.81882  SlogP: 4.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132539  Sterimol/B1: 2.43033  Sterimol/B2: 3.49412  Sterimol/B3: 3.53263
  Sterimol/B4: 10.0678  Sterimol/L: 21.6178 
 
 Surface and Volume Properties
  Accessible surface: 748.974  Positive charged surface: 360.419  Negative charged surface: 377.705  Volume: 428.625
  Hydrophobic surface: 557.573  Hydrophilic surface: 191.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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: 0
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Parent related molecule:


MMs00732757
CHEMBRIDGE-ZINC02878894