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PUBCHEM-ZINC02146584

 MMsINC code: MMs02876710
Type: Neutral
Formula: C13H13O3P
SMILES:   P(O)(O)(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.218 g/mol  logS: -2.45682  SlogP: 1.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296237  Sterimol/B1: 2.09794  Sterimol/B2: 3.52405  Sterimol/B3: 4.13273
  Sterimol/B4: 6.45795  Sterimol/L: 11.708 
 
 Surface and Volume Properties
  Accessible surface: 433.848  Positive charged surface: 225.495  Negative charged surface: 208.353  Volume: 224.5
  Hydrophobic surface: 321.257  Hydrophilic surface: 112.591
 
 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.