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IBS-ZINC02087551

 MMsINC code: MMs01781927
Type: Ionized
Formula: C22H22N2O6-2
SMILES:   O=C([O-])c1cc(ccc1NC(=O)C(C)C)-c1cc(C(=O)[O-])c(NC(=O)C(C)C)
cc1
InChI:   InChI=1/C22H24N2O6/c1-11(2)19(25)23-17-7-5-13(9-15(17)21(27)28)14-6-8-18(16(10-14)22(29)30)24-20(26)12(3)4/h5-12H,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.49694  SlogP: 1.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308216  Sterimol/B1: 2.5534  Sterimol/B2: 4.42285  Sterimol/B3: 4.58315
  Sterimol/B4: 5.96771  Sterimol/L: 21.7339 
 
 Surface and Volume Properties
  Accessible surface: 689.546  Positive charged surface: 377.213  Negative charged surface: 306.631  Volume: 380.5
  Hydrophobic surface: 415.848  Hydrophilic surface: 273.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01781926
IBS-ZINC02087551