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FDA-ZINC03830551

 MMsINC code: MMs01726441
Type: Ionized
Formula: C22H24ClN2O8+
SMILES:   Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4[NH+](C)C)C3=O
)C2(O)C)c(O)cc1
InChI:   InChI=1/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/p+1/t7-,8-,11+,15-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.893 g/mol  logS: -3.5195  SlogP: -1.2934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199043  Sterimol/B1: 2.38037  Sterimol/B2: 4.72958  Sterimol/B3: 5.71307
  Sterimol/B4: 7.07788  Sterimol/L: 15.224 
 
 Surface and Volume Properties
  Accessible surface: 633.393  Positive charged surface: 377.771  Negative charged surface: 255.622  Volume: 401.75
  Hydrophobic surface: 307.161  Hydrophilic surface: 326.232
 
 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:


MMs01726437
FDA-ZINC03830551