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ALFAAESAR-ZINC05226692

 MMsINC code: MMs00025597
Type: Neutral
Formula: C31H52O2
SMILES:   O(C(=O)CCC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27-,28+,30+,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.755 g/mol  logS: -11.672  SlogP: 8.7397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598867  Sterimol/B1: 3.79872  Sterimol/B2: 3.94103  Sterimol/B3: 4.53026
  Sterimol/B4: 7.63153  Sterimol/L: 22.0873 
 
 Surface and Volume Properties
  Accessible surface: 801.781  Positive charged surface: 596.912  Negative charged surface: 204.869  Volume: 505.75
  Hydrophobic surface: 645.877  Hydrophilic surface: 155.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.