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APOLLO-ZINC00163345

 MMsINC code: MMs00047115
Type: Ionized
Formula: C7H3INO4-
SMILES:   Ic1c(cccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H4INO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.008 g/mol  logS: -3.39648  SlogP: 0.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734948  Sterimol/B1: 2.57156  Sterimol/B2: 2.85619  Sterimol/B3: 2.97562
  Sterimol/B4: 7.3001  Sterimol/L: 9.86448 
 
 Surface and Volume Properties
  Accessible surface: 356.041  Positive charged surface: 78.5155  Negative charged surface: 277.525  Volume: 163.625
  Hydrophobic surface: 201.203  Hydrophilic surface: 154.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00047114
APOLLO-ZINC00163345