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PUBCHEM-ZINC02039821

 MMsINC code: MMs02862615
Type: Ionized
Formula: C18H19N2O6-
SMILES:   Oc1ccccc1C(NCC[NH2+]C(C(=O)[O-])c1ccccc1O)C(=O)[O-]
InChI:   InChI=1/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -2.42451  SlogP: -2.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357624  Sterimol/B1: 2.22854  Sterimol/B2: 2.46543  Sterimol/B3: 3.88155
  Sterimol/B4: 7.46384  Sterimol/L: 17.6031 
 
 Surface and Volume Properties
  Accessible surface: 600.146  Positive charged surface: 315.386  Negative charged surface: 284.76  Volume: 324.625
  Hydrophobic surface: 387.479  Hydrophilic surface: 212.667
 
 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:


MMs02862614
PUBCHEM-ZINC02039821