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ALFAAESAR-ZINC02083220

 MMsINC code: MMs00022558
Type: Neutral
Formula: C29H50O2
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -10.0096  SlogP: 8.84023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229735  Sterimol/B1: 1.969  Sterimol/B2: 3.38742  Sterimol/B3: 3.97018
  Sterimol/B4: 8.62177  Sterimol/L: 25.6333 
 
 Surface and Volume Properties
  Accessible surface: 829.312  Positive charged surface: 617.891  Negative charged surface: 211.421  Volume: 492.25
  Hydrophobic surface: 699.79  Hydrophilic surface: 129.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.