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NCID-ZINC01559267

 MMsINC code: MMs02222076
Type: Neutral
Formula: C8H5IO4
SMILES:   Ic1c(cccc1C(O)=O)C(O)=O
InChI:   InChI=1/C8H5IO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=61.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.028 g/mol  logS: -2.3152  SlogP: 1.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42695e-07  Sterimol/B1: 2.35587  Sterimol/B2: 2.36013  Sterimol/B3: 2.56518
  Sterimol/B4: 7.23793  Sterimol/L: 11.5434 
 
 Surface and Volume Properties
  Accessible surface: 357.717  Positive charged surface: 165.752  Negative charged surface: 191.966  Volume: 170.375
  Hydrophobic surface: 195.335  Hydrophilic surface: 162.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02222077
NCID-ZINC01559267