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FDA-ZINC03830652

 MMsINC code: MMs01726559
Type: Ionized
Formula: C21H22ClN2O8+
SMILES:   Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4[NH+](C)C)C3=O
)C2O)c(O)cc1
InChI:   InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,14-15,25-26,28,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7-,10+,14+,15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.866 g/mol  logS: -3.19229  SlogP: -1.6835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.358654  Sterimol/B1: 2.37481  Sterimol/B2: 5.35975  Sterimol/B3: 6.33733
  Sterimol/B4: 7.62382  Sterimol/L: 13.4694 
 
 Surface and Volume Properties
  Accessible surface: 591.377  Positive charged surface: 353.412  Negative charged surface: 237.965  Volume: 385.75
  Hydrophobic surface: 291.611  Hydrophilic surface: 299.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726555
FDA-ZINC03830652