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SIAL-ZINC04552417

 MMsINC code: MMs03922585
Type: Tautomer
Formula: C22H21ClN2O7
SMILES:   Clc1c2c(c(O)c3c(CC4C(O)(C(=O)\C(=C(/O)\N)\C(=O)C4N(C)C)C3=O)
c2C)c(O)cc1
InChI:   InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-27,31-32H,6,24H2,1-3H3/b21-15+/t9-,16-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.87 g/mol  logS: -4.75588  SlogP: 1.10919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608034  Sterimol/B1: 2.96706  Sterimol/B2: 3.62116  Sterimol/B3: 3.84632
  Sterimol/B4: 7.95779  Sterimol/L: 16.3833 
 
 Surface and Volume Properties
  Accessible surface: 620.575  Positive charged surface: 415.096  Negative charged surface: 196.35  Volume: 379.625
  Hydrophobic surface: 373.716  Hydrophilic surface: 246.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03922581
SIAL-ZINC04552417