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NCID-ZINC05500750

 MMsINC code: MMs02468635
Type: Ionized
Formula: C4H10O8P-
SMILES:   P(OCC(O)O)(OCC(O)O)(=O)[O-]
InChI:   InChI=1/C4H11O8P/c5-3(6)1-11-13(9,10)12-2-4(7)8/h3-8H,1-2H2,(H,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.09 g/mol  logS: 1.45642  SlogP: -3.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11975  Sterimol/B1: 2.62844  Sterimol/B2: 3.7963  Sterimol/B3: 3.96516
  Sterimol/B4: 4.06943  Sterimol/L: 11.6373 
 
 Surface and Volume Properties
  Accessible surface: 367.732  Positive charged surface: 208.651  Negative charged surface: 159.081  Volume: 151.625
  Hydrophobic surface: 128.82  Hydrophilic surface: 238.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  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:


MMs02468634
NCID-ZINC05500750