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PUBCHEM-ZINC04664681

 MMsINC code: MMs03149817
Type: Ionized
Formula: C24H32O6-2
SMILES:   O(CCCCCC)c1cc(\C=C\C(=O)[O-])c(OCCCCCC)cc1\C=C\C(=O)[O-]
InChI:   InChI=1/C24H34O6/c1-3-5-7-9-15-29-21-17-20(12-14-24(27)28)22(30-16-10-8-6-4-2)18-19(21)11-13-23(25)26/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,25,26)(H,27,28)/p-2/b13-11+,14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -7.10626  SlogP: 3.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114846  Sterimol/B1: 2.51947  Sterimol/B2: 2.5207  Sterimol/B3: 7.84538
  Sterimol/B4: 7.9397  Sterimol/L: 24.7507 
 
 Surface and Volume Properties
  Accessible surface: 833.546  Positive charged surface: 553.187  Negative charged surface: 280.359  Volume: 427.75
  Hydrophobic surface: 565.732  Hydrophilic surface: 267.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03149816
PUBCHEM-ZINC04664681