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PUBCHEM-ZINC03160278

 MMsINC code: MMs03003257
Type: Neutral
Formula: C13H17O4P
SMILES:   P(OCC)(OCC)(=O)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C13H17O4P/c1-3-16-18(15,17-4-2)13(14)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+

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Potential Energy
Epot(MMFF94)=59.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.249 g/mol  logS: -2.92683  SlogP: 2.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383902  Sterimol/B1: 2.205  Sterimol/B2: 2.53449  Sterimol/B3: 4.5839
  Sterimol/B4: 7.70525  Sterimol/L: 16.2031 
 
 Surface and Volume Properties
  Accessible surface: 536.066  Positive charged surface: 308.557  Negative charged surface: 227.509  Volume: 256.5
  Hydrophobic surface: 411.373  Hydrophilic surface: 124.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.