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NCID-ZINC01725961

 MMsINC code: MMs02349688
Type: Neutral
Formula: C11H13IO4
SMILES:   Ic1cc(OC)c(OC)cc1CC(OC)=O
InChI:   InChI=1/C11H13IO4/c1-14-9-4-7(5-11(13)16-3)8(12)6-10(9)15-2/h4,6H,5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.125 g/mol  logS: -2.92036  SlogP: 2.02387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879196  Sterimol/B1: 2.26996  Sterimol/B2: 2.96088  Sterimol/B3: 3.81532
  Sterimol/B4: 8.6316  Sterimol/L: 13.9952 
 
 Surface and Volume Properties
  Accessible surface: 477.037  Positive charged surface: 331.215  Negative charged surface: 145.821  Volume: 234.875
  Hydrophobic surface: 427.243  Hydrophilic surface: 49.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.