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PUBCHEM-ZINC06060613

 MMsINC code: MMs03518145
Type: Neutral
Formula: C8H9O3P
SMILES:   P(O)(O)(=O)\C=C/c1ccccc1
InChI:   InChI=1/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.487235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.131 g/mol  logS: -0.96149  SlogP: 0.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165526  Sterimol/B1: 2.99988  Sterimol/B2: 3.02151  Sterimol/B3: 3.3806
  Sterimol/B4: 5.04155  Sterimol/L: 10.0488 
 
 Surface and Volume Properties
  Accessible surface: 356.525  Positive charged surface: 198.74  Negative charged surface: 157.785  Volume: 162
  Hydrophobic surface: 224.299  Hydrophilic surface: 132.226
 
 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.