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PUBCHEM-ZINC03091231

 MMsINC code: MMs02992132
Type: Neutral
Formula: C8H11O3P
SMILES:   P(O)(O)(=O)c1ccc(cc1C)C
InChI:   InChI=1/C8H11O3P/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.147 g/mol  logS: -1.37927  SlogP: 0.03624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641208  Sterimol/B1: 2.57887  Sterimol/B2: 3.6289  Sterimol/B3: 3.9345
  Sterimol/B4: 4.44707  Sterimol/L: 10.7664 
 
 Surface and Volume Properties
  Accessible surface: 364.808  Positive charged surface: 194.343  Negative charged surface: 170.465  Volume: 168.375
  Hydrophobic surface: 242.133  Hydrophilic surface: 122.675
 
 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.