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IBS-ZINC04040157

 MMsINC code: MMs01876723
Type: Ionized
Formula: C21H26N3O6+
SMILES:   o1cccc1C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=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/h6-7,10,17,22,26H,8-9H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -2.9394  SlogP: 0.82944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845844  Sterimol/B1: 2.34964  Sterimol/B2: 2.88076  Sterimol/B3: 6.3499
  Sterimol/B4: 8.23066  Sterimol/L: 19.3234 
 
 Surface and Volume Properties
  Accessible surface: 688.117  Positive charged surface: 496.889  Negative charged surface: 191.228  Volume: 397.125
  Hydrophobic surface: 475.187  Hydrophilic surface: 212.93
 
 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:


MMs01876717
IBS-ZINC04040157