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CHEMBRIDGE-ZINC00055722

 MMsINC code: MMs00585123
Type: Neutral
Formula: C11H9IO5
SMILES:   Ic1oc(cc1)C=C1C(OC(OC1=O)(C)C)=O
InChI:   InChI=1/C11H9IO5/c1-11(2)16-9(13)7(10(14)17-11)5-6-3-4-8(12)15-6/h3-5H,1-2H3

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Potential Energy
Epot(MMFF94)=32.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.092 g/mol  logS: -4.60376  SlogP: 2.1037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742708  Sterimol/B1: 2.05956  Sterimol/B2: 4.65097  Sterimol/B3: 4.76151
  Sterimol/B4: 5.79542  Sterimol/L: 13.0861 
 
 Surface and Volume Properties
  Accessible surface: 461.485  Positive charged surface: 193.091  Negative charged surface: 268.394  Volume: 229.125
  Hydrophobic surface: 330.702  Hydrophilic surface: 130.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.