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NCID-ZINC01870306

 MMsINC code: MMs02376078
Type: Neutral
Formula: C6H5INO5P
SMILES:   Ic1ccc([N+](=O)[O-])cc1P(O)(O)=O
InChI:   InChI=1/C6H5INO5P/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.97026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.986 g/mol  logS: -2.52663  SlogP: -0.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513691  Sterimol/B1: 2.46637  Sterimol/B2: 3.66766  Sterimol/B3: 4.092
  Sterimol/B4: 5.30848  Sterimol/L: 11.3885 
 
 Surface and Volume Properties
  Accessible surface: 386.569  Positive charged surface: 118.343  Negative charged surface: 268.226  Volume: 180.5
  Hydrophobic surface: 185.382  Hydrophilic surface: 201.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.