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NCID-ZINC01708436

 MMsINC code: MMs02336243
Type: Neutral
Formula: C23H20N2O6
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C23H20N2O6/c26-22(31-20-13-11-19(12-14-20)25(28)29)21(15-17-7-3-1-4-8-17)24-23(27)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.421 g/mol  logS: -6.36793  SlogP: 4.30427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628586  Sterimol/B1: 2.55547  Sterimol/B2: 3.59754  Sterimol/B3: 3.824
  Sterimol/B4: 10.2683  Sterimol/L: 19.2386 
 
 Surface and Volume Properties
  Accessible surface: 697.529  Positive charged surface: 357.336  Negative charged surface: 340.193  Volume: 384.75
  Hydrophobic surface: 544.145  Hydrophilic surface: 153.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.