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PUBCHEM-ZINC06075222

 MMsINC code: MMs03527961
Type: Neutral
Formula: C20H22I2N2O4
SMILES:   Ic1cc(cc(I)c1O)CC(NC(OC(C)(C)C)=O)C(=O)Nc1ccccc1
InChI:   InChI=1/C20H22I2N2O4/c1-20(2,3)28-19(27)24-16(18(26)23-13-7-5-4-6-8-13)11-12-9-14(21)17(25)15(22)10-12/h4-10,16,25H,11H2,1-3H3,(H,23,26)(H,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 608.214 g/mol  logS: -6.26845  SlogP: 4.67587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634495  Sterimol/B1: 2.78565  Sterimol/B2: 3.14727  Sterimol/B3: 3.61483
  Sterimol/B4: 12.4137  Sterimol/L: 17.2377 
 
 Surface and Volume Properties
  Accessible surface: 696.287  Positive charged surface: 337.057  Negative charged surface: 359.231  Volume: 410
  Hydrophobic surface: 556.958  Hydrophilic surface: 139.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.