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NCID-ZINC04900287

 MMsINC code: MMs02414835
Type: Neutral
Formula: C20H28O6P2
SMILES:   P(OCCCCOP(OCC)(=O)c1ccccc1)(OCC)(=O)c1ccccc1
InChI:   InChI=1/C20H28O6P2/c1-3-23-27(21,19-13-7-5-8-14-19)25-17-11-12-18-26-28(22,24-4-2)20-15-9-6-10-16-20/h5-10,13-16H,3-4,11-12,17-18H2,1-2H3/t27-,28-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.386 g/mol  logS: -4.3379  SlogP: 2.7696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685233  Sterimol/B1: 2.23583  Sterimol/B2: 2.31462  Sterimol/B3: 6.05062
  Sterimol/B4: 8.81869  Sterimol/L: 21.366 
 
 Surface and Volume Properties
  Accessible surface: 775.627  Positive charged surface: 474.875  Negative charged surface: 300.752  Volume: 404.75
  Hydrophobic surface: 660.627  Hydrophilic surface: 115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.