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NCID-ZINC05479591

 MMsINC code: MMs02465247
Type: Tautomer
Formula: C11H10O4
SMILES:   OC(=O)CC(=O)\C=C(\O)/c1ccccc1
InChI:   InChI=1/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-6,13H,7H2,(H,14,15)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -1.74745  SlogP: 1.6293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119248  Sterimol/B1: 2.3637  Sterimol/B2: 3.2569  Sterimol/B3: 3.37019
  Sterimol/B4: 6.70075  Sterimol/L: 11.6377 
 
 Surface and Volume Properties
  Accessible surface: 403.613  Positive charged surface: 241.343  Negative charged surface: 162.27  Volume: 187.875
  Hydrophobic surface: 253.897  Hydrophilic surface: 149.716
 
 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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Parent related molecule:


MMs02465245
NCID-ZINC05479591