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PUBCHEM-ZINC05858383

 MMsINC code: MMs03421049
Type: Neutral
Formula: C9H7IO4
SMILES:   Ic1cc(OC(=O)C)c(cc1)C(O)=O
InChI:   InChI=1/C9H7IO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.055 g/mol  logS: -2.69932  SlogP: 1.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461402  Sterimol/B1: 2.59922  Sterimol/B2: 3.12033  Sterimol/B3: 5.07447
  Sterimol/B4: 5.98332  Sterimol/L: 11.1875 
 
 Surface and Volume Properties
  Accessible surface: 407.543  Positive charged surface: 174.2  Negative charged surface: 233.343  Volume: 193.5
  Hydrophobic surface: 288.826  Hydrophilic surface: 118.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03421050
PUBCHEM-ZINC05858383