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ACROSORGANICS-ZINC03860382

 MMsINC code: MMs00015374
Type: Neutral
Formula: C7H4I2O3
SMILES:   Ic1cc(I)cc(C(O)=O)c1O
InChI:   InChI=1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.914 g/mol  logS: -2.97537  SlogP: 2.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893924  Sterimol/B1: 2.48076  Sterimol/B2: 2.54798  Sterimol/B3: 4.37642
  Sterimol/B4: 6.32295  Sterimol/L: 10.2864 
 
 Surface and Volume Properties
  Accessible surface: 385.574  Positive charged surface: 117.418  Negative charged surface: 268.156  Volume: 185.5
  Hydrophobic surface: 262.224  Hydrophilic surface: 123.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00015375
ACROSORGANICS-ZINC03860382