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NCID-ZINC04352945

MMsINC code: MMs02383419

Type: Ionized
Formula: C16H11I2O3-
SMILES:   Ic1cc(cc(I)c1O)\C=C(/Cc1ccccc1)\C(=O)[O-]
InChI:   InChI=1/C16H12I2O3/c17-13-8-11(9-14(18)15(13)19)7-12(16(20)21)6-10-4-2-1-3-5-10/h1-5,7-9,19H,6H2,(H,20,21)/p-1/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.069 g/mol  logS: -5.5806  SlogP: 2.97737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844862  Sterimol/B1: 2.5717  Sterimol/B2: 4.72382  Sterimol/B3: 5.05926
  Sterimol/B4: 5.64564  Sterimol/L: 14.9047 
 
 Surface and Volume Properties
  Accessible surface: 564.529  Positive charged surface: 197.689  Negative charged surface: 366.84  Volume: 311
  Hydrophobic surface: 472.74  Hydrophilic surface: 91.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02383418
NCID-ZINC04352945