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PUBCHEM-ZINC06522367

 MMsINC code: MMs03780705
Type: Ionized
Formula: C20H23N2O6-
SMILES:   Oc1ccc(cc1C(NCC[NH2+]C(C(=O)[O-])c1cc(ccc1O)C)C(=O)[O-])C
InChI:   InChI=1/C20H24N2O6/c1-11-3-5-15(23)13(9-11)17(19(25)26)21-7-8-22-18(20(27)28)14-10-12(2)4-6-16(14)24/h3-6,9-10,17-18,21-24H,7-8H2,1-2H3,(H,25,26)(H,27,28)/p-1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.412 g/mol  logS: -3.37235  SlogP: -1.65916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613887  Sterimol/B1: 2.31868  Sterimol/B2: 2.43301  Sterimol/B3: 5.23817
  Sterimol/B4: 8.31397  Sterimol/L: 17.4831 
 
 Surface and Volume Properties
  Accessible surface: 655.368  Positive charged surface: 364.636  Negative charged surface: 290.732  Volume: 360.625
  Hydrophobic surface: 445.653  Hydrophilic surface: 209.715
 
 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:


MMs03780704
PUBCHEM-ZINC06522367