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PUBCHEM-ZINC02024081

 MMsINC code: MMs02857511
Type: Ionized
Formula: C8H9INO4-
SMILES:   IC1C(=O)CC(N(CC(=O)[O-])C1=O)C
InChI:   InChI=1/C8H10INO4/c1-4-2-5(11)7(9)8(14)10(4)3-6(12)13/h4,7H,2-3H2,1H3,(H,12,13)/p-1/t4-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.067 g/mol  logS: -2.411  SlogP: -0.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191426  Sterimol/B1: 2.48213  Sterimol/B2: 3.46423  Sterimol/B3: 3.91747
  Sterimol/B4: 6.37728  Sterimol/L: 11.4656 
 
 Surface and Volume Properties
  Accessible surface: 389.963  Positive charged surface: 154.722  Negative charged surface: 235.241  Volume: 193
  Hydrophobic surface: 223.782  Hydrophilic surface: 166.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02857508
PUBCHEM-ZINC02024081