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PUBCHEM-ZINC05819482

 MMsINC code: MMs03398580
Type: Neutral
Formula: C9H20O6P2
SMILES:   P(OCC1(COP(OC1)(=O)C)CC)(OC)(=O)C
InChI:   InChI=1/C9H20O6P2/c1-5-9(6-13-16(3,10)12-2)7-14-17(4,11)15-8-9/h5-8H2,1-4H3/t9-,16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.201 g/mol  logS: -0.57438  SlogP: 0.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151935  Sterimol/B1: 2.40833  Sterimol/B2: 2.42286  Sterimol/B3: 4.86043
  Sterimol/B4: 7.05586  Sterimol/L: 13.225 
 
 Surface and Volume Properties
  Accessible surface: 487.954  Positive charged surface: 325.866  Negative charged surface: 162.089  Volume: 248.25
  Hydrophobic surface: 326.401  Hydrophilic surface: 161.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.