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PUBCHEM-ZINC05836442

 MMsINC code: MMs03408267
Type: Neutral
Formula: C26H36O3
SMILES:   O(CCC)c1cc2c(cc1/C(=C\C=C\C(=C\C(O)=O)\C)/C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15-,19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.571 g/mol  logS: -8.98937  SlogP: 6.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136662  Sterimol/B1: 2.23068  Sterimol/B2: 4.46372  Sterimol/B3: 5.62703
  Sterimol/B4: 11.4553  Sterimol/L: 16.8891 
 
 Surface and Volume Properties
  Accessible surface: 737.579  Positive charged surface: 493.314  Negative charged surface: 244.265  Volume: 427.375
  Hydrophobic surface: 553.916  Hydrophilic surface: 183.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03408268
PUBCHEM-ZINC05836442