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PUBCHEM-ZINC02036845

 MMsINC code: MMs02861463
Type: Neutral
Formula: C8H8INO3
SMILES:   Ic1cc(ccc1O)C(N)C(O)=O
InChI:   InChI=1/C8H8INO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.06 g/mol  logS: -1.67521  SlogP: 1.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162818  Sterimol/B1: 2.39502  Sterimol/B2: 2.55537  Sterimol/B3: 4.15227
  Sterimol/B4: 6.45542  Sterimol/L: 10.243 
 
 Surface and Volume Properties
  Accessible surface: 388.426  Positive charged surface: 179.543  Negative charged surface: 208.883  Volume: 184.5
  Hydrophobic surface: 204.504  Hydrophilic surface: 183.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02861464
PUBCHEM-ZINC02036845