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PUBCHEM-ZINC01529640

 MMsINC code: MMs02812968
Type: Ionized
Formula: C6H14N2O6P-
SMILES:   P(OC(CCC([NH3+])C(=O)[O-])C[NH3+])(=O)([O-])[O-]
InChI:   InChI=1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-82.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.16 g/mol  logS: 0.68761  SlogP: -6.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671597  Sterimol/B1: 2.75188  Sterimol/B2: 3.18775  Sterimol/B3: 3.22504
  Sterimol/B4: 5.32137  Sterimol/L: 12.3978 
 
 Surface and Volume Properties
  Accessible surface: 410.014  Positive charged surface: 242.864  Negative charged surface: 167.15  Volume: 186.75
  Hydrophobic surface: 113.459  Hydrophilic surface: 296.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02812967
PUBCHEM-ZINC01529640