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NCID-ZINC01857546

 MMsINC code: MMs02372566
Type: Neutral
Formula: C23H20N2O6
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20N2O6/c26-21(23(28)31-15-16-11-13-19(14-12-16)25(29)30)20(17-7-3-1-4-8-17)24-22(27)18-9-5-2-6-10-18/h1-14,20-21,26H,15H2,(H,24,27)/t20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.421 g/mol  logS: -6.06267  SlogP: 3.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164355  Sterimol/B1: 2.32274  Sterimol/B2: 3.16381  Sterimol/B3: 5.98873
  Sterimol/B4: 11.1665  Sterimol/L: 16.9419 
 
 Surface and Volume Properties
  Accessible surface: 702.126  Positive charged surface: 336.611  Negative charged surface: 365.515  Volume: 383.5
  Hydrophobic surface: 535.069  Hydrophilic surface: 167.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.