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NCID-ZINC05922375

 MMsINC code: MMs02511181
Type: Neutral
Formula: C26H40O4
SMILES:   O1CC2(CCC=CC2)COC1c1ccc(OCCCCCCCCCCCO)cc1
InChI:   InChI=1/C26H40O4/c27-19-11-6-4-2-1-3-5-7-12-20-28-24-15-13-23(14-16-24)25-29-21-26(22-30-25)17-9-8-10-18-26/h8-9,13-16,25,27H,1-7,10-12,17-22H2/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.602 g/mol  logS: -5.78892  SlogP: 6.436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115793  Sterimol/B1: 2.7789  Sterimol/B2: 3.49074  Sterimol/B3: 3.54284
  Sterimol/B4: 8.37241  Sterimol/L: 28.1756 
 
 Surface and Volume Properties
  Accessible surface: 817.328  Positive charged surface: 635.239  Negative charged surface: 182.088  Volume: 447.25
  Hydrophobic surface: 721.835  Hydrophilic surface: 95.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.