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PUBCHEM-ZINC02010667

 MMsINC code: MMs02848831
Type: Neutral
Formula: C6H16O5P2
SMILES:   P(OCC)(OP(OCC)(=O)C)(=O)C
InChI:   InChI=1/C6H16O5P2/c1-5-9-12(3,7)11-13(4,8)10-6-2/h5-6H2,1-4H3/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.137 g/mol  logS: -0.144  SlogP: 0.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196025  Sterimol/B1: 2.18361  Sterimol/B2: 3.86794  Sterimol/B3: 4.26382
  Sterimol/B4: 6.41676  Sterimol/L: 12.5891 
 
 Surface and Volume Properties
  Accessible surface: 459.132  Positive charged surface: 315.515  Negative charged surface: 143.617  Volume: 202.875
  Hydrophobic surface: 311.794  Hydrophilic surface: 147.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.