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PUBCHEM-ZINC05862455

 MMsINC code: MMs03422479
Type: Neutral
Formula: C8H22N2O5P2
SMILES:   P(OCC)(OP(OCC)(=O)N(C)C)(=O)N(C)C
InChI:   InChI=1/C8H22N2O5P2/c1-7-13-16(11,9(3)4)15-17(12,10(5)6)14-8-2/h7-8H2,1-6H3/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-68.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.221 g/mol  logS: 0.31026  SlogP: 0.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27169  Sterimol/B1: 2.14858  Sterimol/B2: 3.27084  Sterimol/B3: 5.82565
  Sterimol/B4: 6.95613  Sterimol/L: 11.997 
 
 Surface and Volume Properties
  Accessible surface: 520.098  Positive charged surface: 424.237  Negative charged surface: 95.8606  Volume: 264.125
  Hydrophobic surface: 423.941  Hydrophilic surface: 96.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.