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ASINEX-ZINC00904109

MMsINC code: MMs00213867

Type: Neutral
Formula: C17H12INO3
SMILES:   Ic1ccc(cc1)C(=O)n1cc(c2c1cccc2)C(OC)=O
InChI:   InChI=1/C17H12INO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.191 g/mol  logS: -5.09725  SlogP: 3.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119013  Sterimol/B1: 2.55262  Sterimol/B2: 4.48623  Sterimol/B3: 4.69307
  Sterimol/B4: 8.45071  Sterimol/L: 15.7454 
 
 Surface and Volume Properties
  Accessible surface: 558.995  Positive charged surface: 259.546  Negative charged surface: 294.796  Volume: 296.75
  Hydrophobic surface: 476.282  Hydrophilic surface: 82.713
 
 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: no related molecules available.