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NCID-ZINC01653182

 MMsINC code: MMs02292254
Type: Neutral
Formula: C8H20O7P2
SMILES:   P(OCC)(OCC)(OP(OCC)(OCC)=O)=O
InChI:   InChI=1/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.189 g/mol  logS: -1.30754  SlogP: 1.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857457  Sterimol/B1: 2.09152  Sterimol/B2: 3.08465  Sterimol/B3: 4.27926
  Sterimol/B4: 8.02368  Sterimol/L: 14.3827 
 
 Surface and Volume Properties
  Accessible surface: 527.605  Positive charged surface: 347.536  Negative charged surface: 180.069  Volume: 254.5
  Hydrophobic surface: 340.328  Hydrophilic surface: 187.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.