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PUBCHEM-ZINC05113591

 MMsINC code: MMs03201804
Type: Ionized
Formula: C6H14NO9P2-3
SMILES:   P(OCC[NH+](CCOP(=O)([O-])[O-])CCO)(=O)([O-])[O-]
InChI:   InChI=1/C6H17NO9P2/c8-4-1-7(2-5-15-17(9,10)11)3-6-16-18(12,13)14/h8H,1-6H2,(H2,9,10,11)(H2,12,13,14)/p-3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.124 g/mol  logS: 1.28234  SlogP: -7.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131387  Sterimol/B1: 2.354  Sterimol/B2: 3.99556  Sterimol/B3: 4.12198
  Sterimol/B4: 4.79294  Sterimol/L: 13.8589 
 
 Surface and Volume Properties
  Accessible surface: 448.151  Positive charged surface: 221.545  Negative charged surface: 226.606  Volume: 223.875
  Hydrophobic surface: 151.873  Hydrophilic surface: 296.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03201803
PUBCHEM-ZINC05113591