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PUBCHEM-ZINC06093477

 MMsINC code: MMs03539709
Type: Neutral
Formula: C7H7O6P
SMILES:   P(OC(=O)\C=C\c1occc1)(O)(O)=O
InChI:   InChI=1/C7H7O6P/c8-7(13-14(9,10)11)4-3-6-2-1-5-12-6/h1-5H,(H2,9,10,11)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-61.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.101 g/mol  logS: -1.4664  SlogP: -0.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283342  Sterimol/B1: 3.18524  Sterimol/B2: 3.26817  Sterimol/B3: 3.43155
  Sterimol/B4: 3.64464  Sterimol/L: 14.256 
 
 Surface and Volume Properties
  Accessible surface: 398.888  Positive charged surface: 177.328  Negative charged surface: 221.56  Volume: 167
  Hydrophobic surface: 208.666  Hydrophilic surface: 190.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.