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NCID-ZINC01642164

 MMsINC code: MMs02284071
Type: Neutral
Formula: C12H10IO3P
SMILES:   Ic1ccc(cc1)-c1ccc(P(O)(O)=O)cc1
InChI:   InChI=1/C12H10IO3P/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.11786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.087 g/mol  logS: -4.16278  SlogP: 1.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217372  Sterimol/B1: 2.45894  Sterimol/B2: 3.20941  Sterimol/B3: 3.28546
  Sterimol/B4: 4.94066  Sterimol/L: 16.1302 
 
 Surface and Volume Properties
  Accessible surface: 482.494  Positive charged surface: 171.573  Negative charged surface: 299.85  Volume: 241
  Hydrophobic surface: 346.536  Hydrophilic surface: 135.958
 
 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.