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IBS-ZINC04040161

 MMsINC code: MMs01876731
Type: Ionized
Formula: C21H26N3O6+
SMILES:   o1cccc1C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c1C
)C(OC)=O
InChI:   InChI=1/C21H25N3O6/c1-11-14(12(2)22-16(11)21(28)29-5)18(25)15-17(13-7-6-10-30-13)24(9-8-23(3)4)20(27)19(15)26/h6-7,10,17,22,25H,8-9H2,1-5H3/p+1/b18-15-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -2.9394  SlogP: 0.67284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211929  Sterimol/B1: 2.24483  Sterimol/B2: 4.30209  Sterimol/B3: 6.21502
  Sterimol/B4: 7.21898  Sterimol/L: 16.0989 
 
 Surface and Volume Properties
  Accessible surface: 632.014  Positive charged surface: 460.257  Negative charged surface: 171.758  Volume: 391.25
  Hydrophobic surface: 431.052  Hydrophilic surface: 200.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01876727
IBS-ZINC04040161