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FRINTON-ZINC02043461

 MMsINC code: MMs01727974
Type: Neutral
Formula: C9H8O4
SMILES:   Oc1cc(O)ccc1\C=C\C(O)=O
InChI:   InChI=1/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.1362  SlogP: 1.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741223  Sterimol/B1: 2.097  Sterimol/B2: 2.32813  Sterimol/B3: 2.51874
  Sterimol/B4: 5.75586  Sterimol/L: 12.6752 
 
 Surface and Volume Properties
  Accessible surface: 365.358  Positive charged surface: 198.956  Negative charged surface: 166.403  Volume: 160.5
  Hydrophobic surface: 166.949  Hydrophilic surface: 198.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01727975
FRINTON-ZINC02043461