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PUBCHEM-ZINC06460640

 MMsINC code: MMs03748369
Type: Neutral
Formula: C33H23N3O4
SMILES:   O(c1ccc(cc1)-c1nc([nH]c1-c1ccc(Oc2ccccc2)cc1)-c1cc([N+](=O)[
O-])ccc1)c1ccccc1
InChI:   InChI=1/C33H23N3O4/c37-36(38)26-9-7-8-25(22-26)33-34-31(23-14-18-29(19-15-23)39-27-10-3-1-4-11-27)32(35-33)24-16-20-30(21-17-24)40-28-12-5-2-6-13-28/h1-22H,(H,34,35)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.564 g/mol  logS: -11.8208  SlogP: 8.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516984  Sterimol/B1: 3.04454  Sterimol/B2: 4.79475  Sterimol/B3: 6.32849
  Sterimol/B4: 11.8351  Sterimol/L: 19.7067 
 
 Surface and Volume Properties
  Accessible surface: 855.941  Positive charged surface: 438.977  Negative charged surface: 416.964  Volume: 499.5
  Hydrophobic surface: 753.283  Hydrophilic surface: 102.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.