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IBS-ZINC02097447

 MMsINC code: MMs01783974
Type: Tautomer
Formula: C11H10O5
SMILES:   o1cccc1\C=C(/C=C(/C(O)=O)\C)\C(O)=O
InChI:   InChI=1/C11H10O5/c1-7(10(12)13)5-8(11(14)15)6-9-3-2-4-16-9/h2-6H,1H3,(H,12,13)(H,14,15)/b7-5-,8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.196 g/mol  logS: -2.13987  SlogP: 1.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118539  Sterimol/B1: 2.53005  Sterimol/B2: 3.85197  Sterimol/B3: 3.86684
  Sterimol/B4: 4.78562  Sterimol/L: 12.277 
 
 Surface and Volume Properties
  Accessible surface: 420.507  Positive charged surface: 235.287  Negative charged surface: 185.22  Volume: 196
  Hydrophobic surface: 269.124  Hydrophilic surface: 151.383
 
 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:


MMs01783973
IBS-ZINC02097447