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PUBCHEM-ZINC03924967

 MMsINC code: MMs03084709
Type: Ionized
Formula: C26H29O5-
SMILES:   O(CC(=O)[O-])c1cc(OCC=C(C)C)ccc1C(=O)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H30O5/c1-18(2)14-15-30-21-11-12-22(24(16-21)31-17-25(28)29)23(27)13-8-19-6-9-20(10-7-19)26(3,4)5/h6-14,16H,15,17H2,1-5H3,(H,28,29)/p-1/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.513 g/mol  logS: -7.49717  SlogP: 4.3539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433983  Sterimol/B1: 2.37665  Sterimol/B2: 4.31918  Sterimol/B3: 5.79684
  Sterimol/B4: 6.46726  Sterimol/L: 23.0887 
 
 Surface and Volume Properties
  Accessible surface: 755.109  Positive charged surface: 454.416  Negative charged surface: 300.693  Volume: 433.25
  Hydrophobic surface: 572.357  Hydrophilic surface: 182.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03084708
PUBCHEM-ZINC03924967