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FDA-ZINC03830655

 MMsINC code: MMs01726575
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/h3-4,6-7,10,13-15,25-26,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7+,10-,13-,14-,15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.866 g/mol  logS: -3.09063  SlogP: -2.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10289  Sterimol/B1: 2.17985  Sterimol/B2: 2.85458  Sterimol/B3: 6.05365
  Sterimol/B4: 7.13325  Sterimol/L: 15.6849 
 
 Surface and Volume Properties
  Accessible surface: 609.893  Positive charged surface: 361.55  Negative charged surface: 248.343  Volume: 383.375
  Hydrophobic surface: 299.326  Hydrophilic surface: 310.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726570
FDA-ZINC03830655