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PUBCHEM-ZINC00345578

 MMsINC code: MMs02660107
Type: Neutral
Formula: C9H8INO4
SMILES:   Ic1cc2OC(Oc2cc1[N+](=O)[O-])(C)C
InChI:   InChI=1/C9H8INO4/c1-9(2)14-7-3-5(10)6(11(12)13)4-8(7)15-9/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.07 g/mol  logS: -4.12661  SlogP: 2.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103683  Sterimol/B1: 2.06315  Sterimol/B2: 3.90413  Sterimol/B3: 4.67818
  Sterimol/B4: 4.87308  Sterimol/L: 12.1036 
 
 Surface and Volume Properties
  Accessible surface: 412.79  Positive charged surface: 166.397  Negative charged surface: 246.393  Volume: 198.875
  Hydrophobic surface: 281.176  Hydrophilic surface: 131.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.