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IBS-ZINC02273625

 MMsINC code: MMs01821047
Type: Neutral
Formula: C10H8O4
SMILES:   OC(=O)/C(/O)=C/C(=O)c1ccccc1
InChI:   InChI=1/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.86553  SlogP: 1.3958  Reactive groups: 1
 
 Topological Properties
  Globularity: 7.242e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09879  Sterimol/B3: 3.45554
  Sterimol/B4: 4.35953  Sterimol/L: 13.3037 
 
 Surface and Volume Properties
  Accessible surface: 384.316  Positive charged surface: 197.537  Negative charged surface: 186.778  Volume: 172
  Hydrophobic surface: 218.045  Hydrophilic surface: 166.271
 
 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


MMs01821050
IBS-ZINC02273625


MMs01821051
IBS-ZINC02273625


MMs01821049
IBS-ZINC02273625


MMs01821048
IBS-ZINC02273625


MMs01821052
IBS-ZINC02273625