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IBS-ZINC02119381

 MMsINC code: MMs01789786
Type: Neutral
Formula: C26H30O4
SMILES:   O1c2cc(OCc3ccccc3OC)c(cc2C2=C(CCC2)C1=O)CCCCCC
InChI:   InChI=1/C26H30O4/c1-3-4-5-6-10-18-15-22-20-12-9-13-21(20)26(27)30-25(22)16-24(18)29-17-19-11-7-8-14-23(19)28-2/h7-8,11,14-16H,3-6,9-10,12-13,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.522 g/mol  logS: -8.13676  SlogP: 6.51987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051168  Sterimol/B1: 2.10544  Sterimol/B2: 2.30263  Sterimol/B3: 4.63663
  Sterimol/B4: 14.068  Sterimol/L: 17.4251 
 
 Surface and Volume Properties
  Accessible surface: 733.244  Positive charged surface: 519.022  Negative charged surface: 214.222  Volume: 413.75
  Hydrophobic surface: 642.469  Hydrophilic surface: 90.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.