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NCID-ZINC01696719

 MMsINC code: MMs02327440
Type: Neutral
Formula: C24H22N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C24H22N2O6/c27-23(31-16-19-7-3-1-4-8-19)22(15-18-11-13-21(14-12-18)26(29)30)25-24(28)32-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.448 g/mol  logS: -6.4035  SlogP: 4.70847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541207  Sterimol/B1: 3.47573  Sterimol/B2: 3.95121  Sterimol/B3: 5.20789
  Sterimol/B4: 7.80881  Sterimol/L: 20.3483 
 
 Surface and Volume Properties
  Accessible surface: 732.259  Positive charged surface: 381.976  Negative charged surface: 350.283  Volume: 403.375
  Hydrophobic surface: 569.755  Hydrophilic surface: 162.504
 
 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.