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ALFAAESAR-ZINC00157008

 MMsINC code: MMs00020256
Type: Neutral
Formula: C9H8O5
SMILES:   O(CC(O)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.158 g/mol  logS: -1.4005  SlogP: 0.8482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107148  Sterimol/B1: 2.37364  Sterimol/B2: 2.37645  Sterimol/B3: 3.32709
  Sterimol/B4: 6.48681  Sterimol/L: 11.8415 
 
 Surface and Volume Properties
  Accessible surface: 378.507  Positive charged surface: 219.378  Negative charged surface: 159.129  Volume: 170.125
  Hydrophobic surface: 188.016  Hydrophilic surface: 190.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00020257
ALFAAESAR-ZINC00157008