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NCID-ZINC04536707

MMsINC code: MMs02390451

Type: Neutral
Formula: C11H10O4
SMILES:   OC(=O)/C(=C\C(O)=O)/Cc1ccccc1
InChI:   InChI=1/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -1.927  SlogP: 1.32467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131781  Sterimol/B1: 2.62619  Sterimol/B2: 3.76369  Sterimol/B3: 4.00298
  Sterimol/B4: 6.04214  Sterimol/L: 10.3734 
 
 Surface and Volume Properties
  Accessible surface: 388.609  Positive charged surface: 215.773  Negative charged surface: 172.836  Volume: 190.25
  Hydrophobic surface: 228.396  Hydrophilic surface: 160.213
 
 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


MMs02390452
NCID-ZINC04536707