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APOLLO-ZINC00161925

 MMsINC code: MMs00046447
Type: Neutral
Formula: C7H5IO3
SMILES:   Ic1ccc(cc1O)C(O)=O
InChI:   InChI=1/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.018 g/mol  logS: -1.98385  SlogP: 1.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724944  Sterimol/B1: 2.21961  Sterimol/B2: 2.49639  Sterimol/B3: 2.89117
  Sterimol/B4: 4.85545  Sterimol/L: 11.6522 
 
 Surface and Volume Properties
  Accessible surface: 345.47  Positive charged surface: 141.847  Negative charged surface: 203.624  Volume: 155
  Hydrophobic surface: 208.828  Hydrophilic surface: 136.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00046448
APOLLO-ZINC00161925