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PUBCHEM-ZINC02474893

 MMsINC code: MMs02888783
Type: Neutral
Formula: C21H12N2O5
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cc(ccc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H12N2O5/c24-19(13-5-2-1-3-6-13)14-7-4-8-15(11-14)22-20(25)17-10-9-16(23(27)28)12-18(17)21(22)26/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.336 g/mol  logS: -6.62163  SlogP: 3.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00916218  Sterimol/B1: 2.68092  Sterimol/B2: 2.8602  Sterimol/B3: 4.3278
  Sterimol/B4: 4.83708  Sterimol/L: 20.0558 
 
 Surface and Volume Properties
  Accessible surface: 588.295  Positive charged surface: 255.923  Negative charged surface: 332.372  Volume: 323.25
  Hydrophobic surface: 400.444  Hydrophilic surface: 187.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.