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PUBCHEM-ZINC06521570

 MMsINC code: MMs03779949
Type: Ionized
Formula: C22H27N2O6-
SMILES:   Oc1c(cc(cc1C)C)C(NCC[NH2+]C(C(=O)[O-])c1cc(cc(C)c1O)C)C(=O)[
O-]
InChI:   InChI=1/C22H28N2O6/c1-11-7-13(3)19(25)15(9-11)17(21(27)28)23-5-6-24-18(22(29)30)16-10-12(2)8-14(4)20(16)26/h7-10,17-18,23-26H,5-6H2,1-4H3,(H,27,28)(H,29,30)/p-1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -3.69329  SlogP: -1.04232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531066  Sterimol/B1: 2.27341  Sterimol/B2: 2.28472  Sterimol/B3: 5.79471
  Sterimol/B4: 8.53342  Sterimol/L: 19.6187 
 
 Surface and Volume Properties
  Accessible surface: 710.518  Positive charged surface: 420.948  Negative charged surface: 289.57  Volume: 394.75
  Hydrophobic surface: 513.738  Hydrophilic surface: 196.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03779948
PUBCHEM-ZINC06521570