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PUBCHEM-ZINC05575803

 MMsINC code: MMs03311686
Type: Neutral
Formula: C2H7O4P
SMILES:   P(OCC)(O)(O)=O
InChI:   InChI=1/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-72.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.048 g/mol  logS: 0.49721  SlogP: -0.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137221  Sterimol/B1: 2.44599  Sterimol/B2: 2.55853  Sterimol/B3: 3.30214
  Sterimol/B4: 3.68893  Sterimol/L: 9.49854 
 
 Surface and Volume Properties
  Accessible surface: 282.488  Positive charged surface: 168.393  Negative charged surface: 114.094  Volume: 96.625
  Hydrophobic surface: 103.273  Hydrophilic surface: 179.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03311687
PUBCHEM-ZINC05575803