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PUBCHEM-ZINC04724946

 MMsINC code: MMs03163448
Type: Neutral
Formula: C16H16INO4
SMILES:   Ic1cc(cc(OC)c1O)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C16H16INO4/c1-22-14-6-9(4-11(17)16(14)21)15-10-7-13(20)12(19)5-8(10)2-3-18-15/h4-7,15,18-21H,2-3H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.211 g/mol  logS: -3.0332  SlogP: 2.74717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228471  Sterimol/B1: 2.17251  Sterimol/B2: 4.26725  Sterimol/B3: 6.18382
  Sterimol/B4: 8.01006  Sterimol/L: 12.4335 
 
 Surface and Volume Properties
  Accessible surface: 554.91  Positive charged surface: 346.077  Negative charged surface: 208.832  Volume: 297.375
  Hydrophobic surface: 387.793  Hydrophilic surface: 167.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03163449
PUBCHEM-ZINC04724946