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PUBCHEM-ZINC00200803

 MMsINC code: MMs02638799
Type: Neutral
Formula: C9H11O4P
SMILES:   P(OC)(=O)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C9H11O4P/c1-13-14(12,7-9(10)11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.08059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.157 g/mol  logS: -1.17652  SlogP: 0.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233143  Sterimol/B1: 2.52195  Sterimol/B2: 3.02291  Sterimol/B3: 5.20391
  Sterimol/B4: 5.43717  Sterimol/L: 11.1923 
 
 Surface and Volume Properties
  Accessible surface: 400.883  Positive charged surface: 245.427  Negative charged surface: 155.456  Volume: 192
  Hydrophobic surface: 290.076  Hydrophilic surface: 110.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02638800
PUBCHEM-ZINC00200803