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PUBCHEM-ZINC05134087

 MMsINC code: MMs03209003
Type: Neutral
Formula: C6H14N2O7P2
SMILES:   P(O)(O)(=O)C(P(O)(O)=O)N1CCN(CC1)C=O
InChI:   InChI=1/C6H14N2O7P2/c9-5-7-1-3-8(4-2-7)6(16(10,11)12)17(13,14)15/h5-6H,1-4H2,(H2,10,11,12)(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.07573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.133 g/mol  logS: 2.30242  SlogP: -3.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216639  Sterimol/B1: 3.01569  Sterimol/B2: 3.25398  Sterimol/B3: 4.36661
  Sterimol/B4: 5.51974  Sterimol/L: 12.0222 
 
 Surface and Volume Properties
  Accessible surface: 417.035  Positive charged surface: 265.322  Negative charged surface: 151.713  Volume: 212.375
  Hydrophobic surface: 142.319  Hydrophilic surface: 274.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.