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AURORAFEINCHEMIE-ZINC03957920

 MMsINC code: MMs00459222
Type: Neutral
Formula: C12H10IO3+
SMILES:   [I+](C=1C(OC(=CC=1O)C)=O)c1ccccc1
InChI:   InChI=1/C12H9IO3/c1-8-7-10(14)11(12(15)16-8)13-9-5-3-2-4-6-9/h2-7H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.113 g/mol  logS: -3.94742  SlogP: -0.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078969  Sterimol/B1: 2.4165  Sterimol/B2: 3.61708  Sterimol/B3: 3.61991
  Sterimol/B4: 6.20187  Sterimol/L: 13.8005 
 
 Surface and Volume Properties
  Accessible surface: 447.805  Positive charged surface: 233.122  Negative charged surface: 214.683  Volume: 226.125
  Hydrophobic surface: 367.102  Hydrophilic surface: 80.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.