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PUBCHEM-ZINC05648208

 MMsINC code: MMs03334848
Type: Neutral
Formula: C12H15O3P
SMILES:   P(OCCC)(OCC#C)(=O)c1ccccc1
InChI:   InChI=1/C12H15O3P/c1-3-10-14-16(13,15-11-4-2)12-8-6-5-7-9-12/h1,5-9H,4,10-11H2,2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.223 g/mol  logS: -2.88287  SlogP: 1.51121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739387  Sterimol/B1: 2.7127  Sterimol/B2: 3.10272  Sterimol/B3: 4.03325
  Sterimol/B4: 8.83909  Sterimol/L: 13.4297 
 
 Surface and Volume Properties
  Accessible surface: 490.45  Positive charged surface: 259.747  Negative charged surface: 230.703  Volume: 235
  Hydrophobic surface: 404.395  Hydrophilic surface: 86.055
 
 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.