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ASINEX-ZINC04535644

 MMsINC code: MMs00349309
Type: Ionized
Formula: C17H23N2O5+
SMILES:   O(C)c1cc(ccc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20-21H,6-9H2,1-2H3/p+1/b14-11-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.38 g/mol  logS: -1.69245  SlogP: -0.3692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12476  Sterimol/B1: 2.48287  Sterimol/B2: 5.40016  Sterimol/B3: 5.81385
  Sterimol/B4: 6.96444  Sterimol/L: 14.7479 
 
 Surface and Volume Properties
  Accessible surface: 584.506  Positive charged surface: 422.824  Negative charged surface: 161.681  Volume: 323
  Hydrophobic surface: 389.577  Hydrophilic surface: 194.929
 
 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:


MMs00349303
ASINEX-ZINC04535644