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PUBCHEM-ZINC05860373

 MMsINC code: MMs03421771
Type: Neutral
Formula: C16H21O3P
SMILES:   P(OCCc1c2c(ccc1)cccc2)(OCC)OCC
InChI:   InChI=1/C16H21O3P/c1-3-17-20(18-4-2)19-13-12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,3-4,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.37709  SlogP: 4.69877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.052235  Sterimol/B1: 2.46006  Sterimol/B2: 3.39946  Sterimol/B3: 4.25692
  Sterimol/B4: 7.4139  Sterimol/L: 16.3672 
 
 Surface and Volume Properties
  Accessible surface: 575.204  Positive charged surface: 384.87  Negative charged surface: 181.872  Volume: 295.625
  Hydrophobic surface: 491.145  Hydrophilic surface: 84.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.