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PUBCHEM-ZINC02531052

 MMsINC code: MMs02894708
Type: Ionized
Formula: C5H11O7P-2
SMILES:   P(OCC(OC)(OC)CO)(=O)([O-])[O-]
InChI:   InChI=1/C5H13O7P/c1-10-5(3-6,11-2)4-12-13(7,8)9/h6H,3-4H2,1-2H3,(H2,7,8,9)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.11 g/mol  logS: 0.54268  SlogP: -3.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177776  Sterimol/B1: 2.32612  Sterimol/B2: 2.764  Sterimol/B3: 3.53213
  Sterimol/B4: 6.49852  Sterimol/L: 10.9982 
 
 Surface and Volume Properties
  Accessible surface: 366.949  Positive charged surface: 218.086  Negative charged surface: 148.863  Volume: 167.375
  Hydrophobic surface: 194.27  Hydrophilic surface: 172.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs02894707
PUBCHEM-ZINC02531052