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FDA-ZINC03831594

 MMsINC code: MMs01727470
Type: Neutral
Formula: C15H18I3NO3
SMILES:   Ic1c(CC(CC)C(O)=O)c(I)cc(I)c1NC(=O)CCC
InChI:   InChI=1/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 641.025 g/mol  logS: -5.91566  SlogP: 4.89227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751512  Sterimol/B1: 3.36195  Sterimol/B2: 3.44309  Sterimol/B3: 4.66465
  Sterimol/B4: 7.21936  Sterimol/L: 15.6938 
 
 Surface and Volume Properties
  Accessible surface: 606.596  Positive charged surface: 263.463  Negative charged surface: 343.133  Volume: 356.875
  Hydrophobic surface: 453.322  Hydrophilic surface: 153.274
 
 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


MMs01727471
FDA-ZINC03831594