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FDA-ZINC03830654

 MMsINC code: MMs01726566
Type: Tautomer
Formula: C21H21ClN2O8
SMILES:   Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4N(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)/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)=138.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.858 g/mol  logS: -3.21668  SlogP: -0.2664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673551  Sterimol/B1: 2.07694  Sterimol/B2: 3.41481  Sterimol/B3: 5.17446
  Sterimol/B4: 6.82977  Sterimol/L: 16.2578 
 
 Surface and Volume Properties
  Accessible surface: 613.958  Positive charged surface: 382.73  Negative charged surface: 231.228  Volume: 377.125
  Hydrophobic surface: 325.934  Hydrophilic surface: 288.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs01726565
FDA-ZINC03830654