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PUBCHEM-ZINC05115725

 MMsINC code: MMs03203530
Type: Tautomer
Formula: C22H22O5
SMILES:   O(C)c1cc(ccc1O)C\C=C\C(=O)\C=C(\O)/C=C/Cc1ccc(O)cc1
InChI:   InChI=1/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-15,23-24,26H,4-5H2,1H3/b6-2+,7-3+,19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.413 g/mol  logS: -4.72555  SlogP: 4.01494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0710318  Sterimol/B1: 1.969  Sterimol/B2: 2.82481  Sterimol/B3: 6.77068
  Sterimol/B4: 7.91857  Sterimol/L: 18.7374 
 
 Surface and Volume Properties
  Accessible surface: 689.207  Positive charged surface: 444.934  Negative charged surface: 244.273  Volume: 360.125
  Hydrophobic surface: 500.109  Hydrophilic surface: 189.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03203527
PUBCHEM-ZINC05115725