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PUBCHEM-ZINC03766486

 MMsINC code: MMs03074948
Type: Ionized
Formula: C22H25N2O6+
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CC[NH2+]CCO)C(=O)C1=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/h2-9,18-19,23,25-26H,10-13H2,1H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -2.98938  SlogP: 0.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173915  Sterimol/B1: 2.0389  Sterimol/B2: 3.51145  Sterimol/B3: 7.43742
  Sterimol/B4: 7.80966  Sterimol/L: 17.5781 
 
 Surface and Volume Properties
  Accessible surface: 674.855  Positive charged surface: 473.536  Negative charged surface: 201.319  Volume: 391.75
  Hydrophobic surface: 439.16  Hydrophilic surface: 235.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs03074940
PUBCHEM-ZINC03766486