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CHEMDIV-ZINC00219663

 MMsINC code: MMs00842995
Type: Neutral
Formula: C13H16INO2
SMILES:   Ic1ccc(NC(OC2CCCCC2)=O)cc1
InChI:   InChI=1/C13H16INO2/c14-10-6-8-11(9-7-10)15-13(16)17-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.18 g/mol  logS: -4.12645  SlogP: 4.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739581  Sterimol/B1: 3.11526  Sterimol/B2: 3.34642  Sterimol/B3: 4.37628
  Sterimol/B4: 4.71083  Sterimol/L: 16.6487 
 
 Surface and Volume Properties
  Accessible surface: 510.702  Positive charged surface: 289.502  Negative charged surface: 221.2  Volume: 253.25
  Hydrophobic surface: 459.558  Hydrophilic surface: 51.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.