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PUBCHEM-ZINC00479877

 MMsINC code: MMs02689254
Type: Neutral
Formula: C10H11IO4
SMILES:   Ic1cc(cc(OCC)c1OC)C(O)=O
InChI:   InChI=1/C10H11IO4/c1-3-15-8-5-6(10(12)13)4-7(11)9(8)14-2/h4-5H,3H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.098 g/mol  logS: -2.77377  SlogP: 2.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467141  Sterimol/B1: 2.7115  Sterimol/B2: 2.99205  Sterimol/B3: 3.02202
  Sterimol/B4: 7.61247  Sterimol/L: 11.693 
 
 Surface and Volume Properties
  Accessible surface: 447.297  Positive charged surface: 255.05  Negative charged surface: 192.246  Volume: 218.75
  Hydrophobic surface: 316.059  Hydrophilic surface: 131.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02689255
PUBCHEM-ZINC00479877