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PUBCHEM-ZINC01529594

MMsINC code: MMs02812944

Type: Neutral
Formula: C6H15O4P
SMILES:   P(OC(C)C)(OC(C)C)(O)=O
InChI:   InChI=1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-36.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.156 g/mol  logS: -0.8296  SlogP: 0.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717241  Sterimol/B1: 2.50734  Sterimol/B2: 2.56876  Sterimol/B3: 3.83112
  Sterimol/B4: 4.79454  Sterimol/L: 11.8768 
 
 Surface and Volume Properties
  Accessible surface: 392.536  Positive charged surface: 249.062  Negative charged surface: 143.475  Volume: 172
  Hydrophobic surface: 227.27  Hydrophilic surface: 165.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02812945
PUBCHEM-ZINC01529594