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NIH-ZINC06498806

 MMsINC code: MMs02537872
Type: Ionized
Formula: C26H34N3O6+
SMILES:   O(C)c1ccccc1C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c
1C)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-28(8-2)13-14-29-22(17-11-9-10-12-18(17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-12,22,27,31H,7-8,13-14H2,1-6H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.573 g/mol  logS: -3.89263  SlogP: 2.02524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104005  Sterimol/B1: 3.33728  Sterimol/B2: 5.1648  Sterimol/B3: 5.73896
  Sterimol/B4: 6.65689  Sterimol/L: 20.0693 
 
 Surface and Volume Properties
  Accessible surface: 784.366  Positive charged surface: 572.225  Negative charged surface: 212.141  Volume: 478.875
  Hydrophobic surface: 584.236  Hydrophilic surface: 200.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02537868
NIH-ZINC06498806