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PUBCHEM-ZINC03124642

 MMsINC code: MMs02997500
Type: Neutral
Formula: C16H27O4P
SMILES:   P(OCCC)(=O)(C(OCCC)COCC)c1ccccc1
InChI:   InChI=1/C16H27O4P/c1-4-12-19-16(14-18-6-3)21(17,20-13-5-2)15-10-8-7-9-11-15/h7-11,16H,4-6,12-14H2,1-3H3/t16-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.73186  SlogP: 2.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135199  Sterimol/B1: 3.38668  Sterimol/B2: 3.94  Sterimol/B3: 5.82631
  Sterimol/B4: 6.62707  Sterimol/L: 14.4134 
 
 Surface and Volume Properties
  Accessible surface: 602.962  Positive charged surface: 446.077  Negative charged surface: 156.885  Volume: 323
  Hydrophobic surface: 514.705  Hydrophilic surface: 88.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.