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FDA-ZINC03830950

 MMsINC code: MMs01726866
Type: Neutral
Formula: C11H12I3NO2
SMILES:   Ic1c(CC(CC)C(O)=O)c(I)cc(I)c1N
InChI:   InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.934 g/mol  logS: -4.7101  SlogP: 3.73587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147663  Sterimol/B1: 2.4137  Sterimol/B2: 2.72254  Sterimol/B3: 5.52304
  Sterimol/B4: 7.47761  Sterimol/L: 13.9125 
 
 Surface and Volume Properties
  Accessible surface: 497.984  Positive charged surface: 170.299  Negative charged surface: 327.684  Volume: 282.625
  Hydrophobic surface: 361.644  Hydrophilic surface: 136.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01726867
FDA-ZINC03830950