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IBS-ZINC04888343

 MMsINC code: MMs01904745
Type: Tautomer
Formula: C18H20N2O7
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCCCCC(O)=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N2O7/c1-11(21)15-16(12-6-8-13(9-7-12)20(26)27)19(18(25)17(15)24)10-4-2-3-5-14(22)23/h6-9,16,21H,2-5,10H2,1H3,(H,22,23)/b15-11-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.365 g/mol  logS: -3.37536  SlogP: 2.6197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898794  Sterimol/B1: 2.89693  Sterimol/B2: 4.24175  Sterimol/B3: 6.01532
  Sterimol/B4: 6.50103  Sterimol/L: 16.7242 
 
 Surface and Volume Properties
  Accessible surface: 590.203  Positive charged surface: 320.208  Negative charged surface: 269.995  Volume: 329.875
  Hydrophobic surface: 287.823  Hydrophilic surface: 302.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01904742
IBS-ZINC04888343