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ACROSORGANICS-ZINC03861130

 MMsINC code: MMs00015751
Type: Neutral
Formula: C6H3I2NO3
SMILES:   Ic1cc([N+](=O)[O-])cc(I)c1O
InChI:   InChI=1/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.902 g/mol  logS: -3.7962  SlogP: 2.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00922708  Sterimol/B1: 2.24679  Sterimol/B2: 2.47018  Sterimol/B3: 4.17755
  Sterimol/B4: 6.5731  Sterimol/L: 9.79767 
 
 Surface and Volume Properties
  Accessible surface: 382.783  Positive charged surface: 76.4418  Negative charged surface: 306.341  Volume: 178.5
  Hydrophobic surface: 265.223  Hydrophilic surface: 117.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.