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PUBCHEM-ZINC05759472

 MMsINC code: MMs03373340
Type: Neutral
Formula: C13H17O3P
SMILES:   P(OCC(C)C)(OCC#C)(=O)c1ccccc1
InChI:   InChI=1/C13H17O3P/c1-4-10-15-17(14,16-11-12(2)3)13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.25 g/mol  logS: -3.08464  SlogP: 1.75721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112147  Sterimol/B1: 1.969  Sterimol/B2: 3.22431  Sterimol/B3: 5.48076
  Sterimol/B4: 8.63401  Sterimol/L: 13.4415 
 
 Surface and Volume Properties
  Accessible surface: 512.772  Positive charged surface: 266.987  Negative charged surface: 245.785  Volume: 252.125
  Hydrophobic surface: 409.086  Hydrophilic surface: 103.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.