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FDA-ZINC03830212

 MMsINC code: MMs01725991
Type: Neutral
Formula: C25H29I2NO3
SMILES:   Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c1c2c(oc1CCCC)cccc2
InChI:   InChI=1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 645.319 g/mol  logS: -9.03435  SlogP: 6.93617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614744  Sterimol/B1: 2.52768  Sterimol/B2: 4.51582  Sterimol/B3: 5.29572
  Sterimol/B4: 11.4667  Sterimol/L: 18.3924 
 
 Surface and Volume Properties
  Accessible surface: 788.698  Positive charged surface: 434.078  Negative charged surface: 351.369  Volume: 473.625
  Hydrophobic surface: 686.745  Hydrophilic surface: 101.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725992
FDA-ZINC03830212