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ALFAAESAR-ZINC05239459

 MMsINC code: MMs00025743
Type: Neutral
Formula: C24H51O3P
SMILES:   P(OC(CCC(C)(C)C)C)(OC(CCC(C)(C)C)C)OC(CCC(C)(C)C)C
InChI:   InChI=1/C24H51O3P/c1-19(13-16-22(4,5)6)25-28(26-20(2)14-17-23(7,8)9)27-21(3)15-18-24(10,11)12/h19-21H,13-18H2,1-12H3/t19-,20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.643 g/mol  logS: -8.76663  SlogP: 8.9075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118952  Sterimol/B1: 2.50289  Sterimol/B2: 5.03498  Sterimol/B3: 6.0981
  Sterimol/B4: 8.66216  Sterimol/L: 16.3981 
 
 Surface and Volume Properties
  Accessible surface: 727.713  Positive charged surface: 517.702  Negative charged surface: 210.011  Volume: 477
  Hydrophobic surface: 519.083  Hydrophilic surface: 208.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.