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NCID-ZINC05412510

 MMsINC code: MMs02460636
Type: Neutral
Formula: C17H25IN2O10
SMILES:   ICCNC(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
InChI:   InChI=1/C17H25IN2O10/c1-8(21)26-7-12-14(27-9(2)22)15(28-10(3)23)13(16(30-12)29-11(4)24)20-17(25)19-6-5-18/h12-16H,5-7H2,1-4H3,(H2,19,20,25)/t12-,13+,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.295 g/mol  logS: -3.24693  SlogP: -0.1963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233594  Sterimol/B1: 2.18632  Sterimol/B2: 4.08293  Sterimol/B3: 5.34027
  Sterimol/B4: 11.8806  Sterimol/L: 16.7779 
 
 Surface and Volume Properties
  Accessible surface: 753.631  Positive charged surface: 432.692  Negative charged surface: 320.94  Volume: 403.375
  Hydrophobic surface: 570.737  Hydrophilic surface: 182.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.