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PUBCHEM-ZINC03869700

 MMsINC code: MMs03078825
Type: Neutral
Formula: C2H5O4P
SMILES:   P(O)(O)(=O)CC=O
InChI:   InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.032 g/mol  logS: 1.04643  SlogP: -1.7072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255666  Sterimol/B1: 2.39534  Sterimol/B2: 2.5407  Sterimol/B3: 3.70815
  Sterimol/B4: 4.01924  Sterimol/L: 8.68865 
 
 Surface and Volume Properties
  Accessible surface: 263.773  Positive charged surface: 139.335  Negative charged surface: 124.438  Volume: 90
  Hydrophobic surface: 62.0645  Hydrophilic surface: 201.7085
 
 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: no related molecules available.