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PUBCHEM-ZINC03766486

 MMsINC code: MMs03074945
Type: Ionized
Formula: C22H25N2O6+
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CC[NH2+]CCO)C(=O)C/1=O)c1ccc(O)
cc1
InChI:   InChI=1/C22H24N2O6/c1-30-17-8-4-15(5-9-17)20(27)18-19(14-2-6-16(26)7-3-14)24(22(29)21(18)28)12-10-23-11-13-25/h2-9,19,23,25-27H,10-13H2,1H3/p+1/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -3.09104  SlogP: 0.4737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141642  Sterimol/B1: 2.83137  Sterimol/B2: 3.76466  Sterimol/B3: 5.86392
  Sterimol/B4: 8.83521  Sterimol/L: 16.9932 
 
 Surface and Volume Properties
  Accessible surface: 663.988  Positive charged surface: 475.849  Negative charged surface: 188.139  Volume: 389.875
  Hydrophobic surface: 420.969  Hydrophilic surface: 243.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:


MMs03074940
PUBCHEM-ZINC03766486