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CHEMBLOCK-ZINC04626058

 MMsINC code: MMs00565960
Type: Ionized
Formula: C18H20N3O4+
SMILES:   O(C)c1cc(ccc1)C\1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,22H,6-7H2,1-2H3,(H,19,20)/p+1/b15-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -2.71456  SlogP: 1.45997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134872  Sterimol/B1: 2.27645  Sterimol/B2: 2.65741  Sterimol/B3: 5.58822
  Sterimol/B4: 10.5096  Sterimol/L: 14.3732 
 
 Surface and Volume Properties
  Accessible surface: 598.458  Positive charged surface: 432.465  Negative charged surface: 165.993  Volume: 323.625
  Hydrophobic surface: 379.789  Hydrophilic surface: 218.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00565951
CHEMBLOCK-ZINC04626058