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NCID-ZINC01725594

 MMsINC code: MMs02349420
Type: Neutral
Formula: C6H6IO3P
SMILES:   Ic1ccc(P(O)(O)=O)cc1
InChI:   InChI=1/C6H6IO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.989 g/mol  logS: -1.7364  SlogP: 0.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762341  Sterimol/B1: 2.45352  Sterimol/B2: 3.24404  Sterimol/B3: 3.24889
  Sterimol/B4: 4.93534  Sterimol/L: 11.9263 
 
 Surface and Volume Properties
  Accessible surface: 370.596  Positive charged surface: 130.15  Negative charged surface: 240.446  Volume: 164.375
  Hydrophobic surface: 233.529  Hydrophilic surface: 137.067
 
 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.