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AURORAFEINCHEMIE-ZINC03957014

 MMsINC code: MMs00458734
Type: Neutral
Formula: C20H28O9P2
SMILES:   P(OCC)(O)(=O)c1ccccc1OCCOCCOc1ccccc1P(OCC)(O)=O
InChI:   InChI=1/C20H28O9P2/c1-3-28-30(21,22)19-11-7-5-9-17(19)26-15-13-25-14-16-27-18-10-6-8-12-20(18)31(23,24)29-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.383 g/mol  logS: -3.4874  SlogP: 0.715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162149  Sterimol/B1: 2.48582  Sterimol/B2: 2.72592  Sterimol/B3: 6.97962
  Sterimol/B4: 9.77655  Sterimol/L: 17.6231 
 
 Surface and Volume Properties
  Accessible surface: 781.042  Positive charged surface: 505.715  Negative charged surface: 275.327  Volume: 422.5
  Hydrophobic surface: 597.897  Hydrophilic surface: 183.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.