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CHEMBLOCK-ZINC02132627

 MMsINC code: MMs00529564
Type: Neutral
Formula: C11H8O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)CC#C
InChI:   InChI=1/C11H8O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h1,3-6H,7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.65466  SlogP: 1.17481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579778  Sterimol/B1: 2.077  Sterimol/B2: 4.14475  Sterimol/B3: 4.26641
  Sterimol/B4: 5.68504  Sterimol/L: 12.8311 
 
 Surface and Volume Properties
  Accessible surface: 410.486  Positive charged surface: 205.41  Negative charged surface: 205.076  Volume: 189.875
  Hydrophobic surface: 268.436  Hydrophilic surface: 142.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00529565
CHEMBLOCK-ZINC02132627