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PUBCHEM-ZINC05861724

 MMsINC code: MMs03422176
Type: Neutral
Formula: C2H8NO3P
SMILES:   P(OCC)(O)(=O)N
InChI:   InChI=1/C2H8NO3P/c1-2-6-7(3,4)5/h2H2,1H3,(H3,3,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-62.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.064 g/mol  logS: 0.32067  SlogP: -0.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133171  Sterimol/B1: 2.5681  Sterimol/B2: 3.22725  Sterimol/B3: 3.25663
  Sterimol/B4: 3.83027  Sterimol/L: 9.12914 
 
 Surface and Volume Properties
  Accessible surface: 288.652  Positive charged surface: 182.819  Negative charged surface: 105.833  Volume: 102
  Hydrophobic surface: 99.3603  Hydrophilic surface: 189.2917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.