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PUBCHEM-ZINC04489070

 MMsINC code: MMs03125577
Type: Neutral
Formula: C11H9IO5
SMILES:   Ic1oc(cc1)\C=C/C(OC1CCOC1=O)=O
InChI:   InChI=1/C11H9IO5/c12-9-3-1-7(16-9)2-4-10(13)17-8-5-6-15-11(8)14/h1-4,8H,5-6H2/b4-2-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.092 g/mol  logS: -4.08556  SlogP: 1.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585843  Sterimol/B1: 2.73305  Sterimol/B2: 3.73187  Sterimol/B3: 4.15444
  Sterimol/B4: 6.29403  Sterimol/L: 13.1835 
 
 Surface and Volume Properties
  Accessible surface: 463.092  Positive charged surface: 231.391  Negative charged surface: 231.702  Volume: 227.375
  Hydrophobic surface: 384.796  Hydrophilic surface: 78.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.