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PUBCHEM-ZINC06185473

 MMsINC code: MMs03586493
Type: Ionized
Formula: C7H11O7P-2
SMILES:   P(OCC(O)CC(=O)C(=O)CC)(=O)([O-])[O-]
InChI:   InChI=1/C7H13O7P/c1-2-6(9)7(10)3-5(8)4-14-15(11,12)13/h5,8H,2-4H2,1H3,(H2,11,12,13)/p-2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.32132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.132 g/mol  logS: 0.13017  SlogP: -2.9393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107696  Sterimol/B1: 2.80588  Sterimol/B2: 3.13294  Sterimol/B3: 4.60679
  Sterimol/B4: 5.00788  Sterimol/L: 11.2688 
 
 Surface and Volume Properties
  Accessible surface: 390.842  Positive charged surface: 193.21  Negative charged surface: 197.632  Volume: 187.375
  Hydrophobic surface: 161.105  Hydrophilic surface: 229.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03586492
PUBCHEM-ZINC06185473