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PUBCHEM-ZINC03647633

 MMsINC code: MMs03033236
Type: Neutral
Formula: C7H18O6P2
SMILES:   P(OC(C)C)(OC(C)C)(=O)CP(O)(O)=O
InChI:   InChI=1/C7H18O6P2/c1-6(2)12-15(11,13-7(3)4)5-14(8,9)10/h6-7H,5H2,1-4H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-47.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.163 g/mol  logS: 0.0438  SlogP: 0.0243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181411  Sterimol/B1: 2.53083  Sterimol/B2: 2.557  Sterimol/B3: 4.1533
  Sterimol/B4: 7.18625  Sterimol/L: 12.427 
 
 Surface and Volume Properties
  Accessible surface: 457.346  Positive charged surface: 288.839  Negative charged surface: 168.507  Volume: 221.125
  Hydrophobic surface: 233.435  Hydrophilic surface: 223.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.