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PUBCHEM-ZINC05965551

 MMsINC code: MMs03465677
Type: Neutral
Formula: C13H14Cl2INO
SMILES:   Ic1cc(Cl)cc(Cl)c1OCCCN(CC#C)C
InChI:   InChI=1/C13H14Cl2INO/c1-3-5-17(2)6-4-7-18-13-11(15)8-10(14)9-12(13)16/h1,8-9H,4-7H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.071 g/mol  logS: -4.91367  SlogP: 3.93191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413533  Sterimol/B1: 2.94906  Sterimol/B2: 3.51153  Sterimol/B3: 3.73538
  Sterimol/B4: 6.5235  Sterimol/L: 18.1936 
 
 Surface and Volume Properties
  Accessible surface: 556.744  Positive charged surface: 232.782  Negative charged surface: 323.961  Volume: 288.75
  Hydrophobic surface: 525.66  Hydrophilic surface: 31.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03465678
PUBCHEM-ZINC05965551