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PUBCHEM-ZINC06091324

 MMsINC code: MMs03537320
Type: Neutral
Formula: C8H5IO4
SMILES:   Ic1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C8H5IO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=20.9222 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: 1.82218e-07  Sterimol/B1: 2.35639  Sterimol/B2: 2.35961  Sterimol/B3: 2.99497
  Sterimol/B4: 7.23829  Sterimol/L: 11.5421 
 
 Surface and Volume Properties
  Accessible surface: 377.854  Positive charged surface: 145.491  Negative charged surface: 232.362  Volume: 175.125
  Hydrophobic surface: 186.104  Hydrophilic surface: 191.75
 
 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


MMs03537321
PUBCHEM-ZINC06091324