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ALFAAESAR-ZINC04352552

 MMsINC code: MMs00024761
Type: Neutral
Formula: C2H7O3P
SMILES:   P(O)(O)(=O)CC
InChI:   InChI=1/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.049 g/mol  logS: 0.75177  SlogP: -0.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233016  Sterimol/B1: 3.17246  Sterimol/B2: 3.17842  Sterimol/B3: 3.25043
  Sterimol/B4: 3.33303  Sterimol/L: 8.54247 
 
 Surface and Volume Properties
  Accessible surface: 257.553  Positive charged surface: 151.692  Negative charged surface: 105.86  Volume: 89
  Hydrophobic surface: 97.9355  Hydrophilic surface: 159.6175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.