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PUBCHEM-ZINC03871579

 MMsINC code: MMs03080539
Type: Ionized
Formula: C5H11O8P-2
SMILES:   P(OCC(O)C(O)C(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.109 g/mol  logS: 1.49154  SlogP: -5.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870253  Sterimol/B1: 2.52257  Sterimol/B2: 2.938  Sterimol/B3: 3.25867
  Sterimol/B4: 3.81011  Sterimol/L: 13.1143 
 
 Surface and Volume Properties
  Accessible surface: 386.13  Positive charged surface: 200.276  Negative charged surface: 185.855  Volume: 168.75
  Hydrophobic surface: 125.515  Hydrophilic surface: 260.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03080538
PUBCHEM-ZINC03871579