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IBS-ZINC04956188

 MMsINC code: MMs01909367
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1O)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccc
cc1
InChI:   InChI=1/C24H28N2O5/c1-4-25(5-2)13-14-26-21(17-11-12-18(27)19(15-17)31-3)20(23(29)24(26)30)22(28)16-9-7-6-8-10-16/h6-12,15,21,27-28H,4-5,13-14H2,1-3H3/p+1/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.07895  SlogP: 1.8427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27486  Sterimol/B1: 2.19504  Sterimol/B2: 5.33778  Sterimol/B3: 5.55093
  Sterimol/B4: 8.2336  Sterimol/L: 15.6994 
 
 Surface and Volume Properties
  Accessible surface: 684.113  Positive charged surface: 473.561  Negative charged surface: 210.552  Volume: 420.375
  Hydrophobic surface: 469.464  Hydrophilic surface: 214.649
 
 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: 1
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Parent related molecule:


MMs01909360
IBS-ZINC04956188