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PUBCHEM-ZINC03159228

MMsINC code: MMs03002977

Type: Neutral
Formula: C13H18IO4P
SMILES:   Ic1ccccc1C(P(OC(C)C)(OC(C)C)=O)=O
InChI:   InChI=1/C13H18IO4P/c1-9(2)17-19(16,18-10(3)4)13(15)11-7-5-6-8-12(11)14/h5-10H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.161 g/mol  logS: -4.06695  SlogP: 3.4043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112261  Sterimol/B1: 2.74701  Sterimol/B2: 2.98281  Sterimol/B3: 4.903
  Sterimol/B4: 8.02992  Sterimol/L: 13.8175 
 
 Surface and Volume Properties
  Accessible surface: 535.439  Positive charged surface: 272.595  Negative charged surface: 262.844  Volume: 291.125
  Hydrophobic surface: 408.254  Hydrophilic surface: 127.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.