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FDA-ZINC03831207

 MMsINC code: MMs01727142
Type: Neutral
Formula: C20H24N2O6
SMILES:   O(C(=O)C1C(C(C(OC)=O)C(=NC1=C)C)c1ccccc1[N+](=O)[O-])CC(C)C
InChI:   InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,16-18H,4,10H2,1-3,5H3/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -4.28885  SlogP: 3.2712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255281  Sterimol/B1: 2.34968  Sterimol/B2: 3.80423  Sterimol/B3: 5.99756
  Sterimol/B4: 9.55703  Sterimol/L: 15.3585 
 
 Surface and Volume Properties
  Accessible surface: 633.407  Positive charged surface: 392.882  Negative charged surface: 240.526  Volume: 360.625
  Hydrophobic surface: 453.079  Hydrophilic surface: 180.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01727144
FDA-ZINC03831207


MMs01727145
FDA-ZINC03831207


MMs01727146
FDA-ZINC03831207


MMs01727143
FDA-ZINC03831207


MMs01727147
FDA-ZINC03831207