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CHEMBLOCK-ZINC00975652

 MMsINC code: MMs00510016
Type: Neutral
Formula: C23H16N2O5
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)c1cc([N+](=O)[O-])ccc1)c1cc(C)c(c
c1)C
InChI:   InChI=1/C23H16N2O5/c1-13-6-8-17(10-14(13)2)24-22(27)19-9-7-16(12-20(19)23(24)28)21(26)15-4-3-5-18(11-15)25(29)30/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.39 g/mol  logS: -7.56947  SlogP: 4.24324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206552  Sterimol/B1: 2.44037  Sterimol/B2: 3.6117  Sterimol/B3: 4.06299
  Sterimol/B4: 7.29832  Sterimol/L: 18.5255 
 
 Surface and Volume Properties
  Accessible surface: 628.313  Positive charged surface: 296.215  Negative charged surface: 332.098  Volume: 356.375
  Hydrophobic surface: 453.007  Hydrophilic surface: 175.306
 
 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.