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ACROSORGANICS-ZINC02379303

 MMsINC code: MMs00013371
Type: Neutral
Formula: C7H6INO3
SMILES:   Ic1cc(OC)ccc1[N+](=O)[O-]
InChI:   InChI=1/C7H6INO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.033 g/mol  logS: -3.21701  SlogP: 2.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150527  Sterimol/B1: 2.37448  Sterimol/B2: 2.37464  Sterimol/B3: 4.31967
  Sterimol/B4: 5.20801  Sterimol/L: 11.5276 
 
 Surface and Volume Properties
  Accessible surface: 360.036  Positive charged surface: 155.873  Negative charged surface: 204.162  Volume: 165.25
  Hydrophobic surface: 282.543  Hydrophilic surface: 77.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.