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PUBCHEM-ZINC05663164

 MMsINC code: MMs03339419
Type: Neutral
Formula: C11H9IO5
SMILES:   Ic1oc(cc1)\C=C(\C(=C\C(O)=O)\C)/C(O)=O
InChI:   InChI=1/C11H9IO5/c1-6(4-10(13)14)8(11(15)16)5-7-2-3-9(12)17-7/h2-5H,1H3,(H,13,14)(H,15,16)/b6-4-,8-5+

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Potential Energy
Epot(MMFF94)=41.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.092 g/mol  logS: -3.7561  SlogP: 2.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370927  Sterimol/B1: 2.15251  Sterimol/B2: 3.30642  Sterimol/B3: 5.72475
  Sterimol/B4: 6.57804  Sterimol/L: 11.8649 
 
 Surface and Volume Properties
  Accessible surface: 449.208  Positive charged surface: 203.059  Negative charged surface: 246.149  Volume: 230.125
  Hydrophobic surface: 285.005  Hydrophilic surface: 164.203
 
 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


MMs03339420
PUBCHEM-ZINC05663164