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NCID-ZINC04683288

 MMsINC code: MMs02392919
Type: Neutral
Formula: C28H46O4
SMILES:   O(C(=O)c1ccccc1C(OCC(CCCCC)CCC)=O)CC(CCCCC)CCC
InChI:   InChI=1/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.672 g/mol  logS: -9.79248  SlogP: 7.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512082  Sterimol/B1: 2.94076  Sterimol/B2: 3.73616  Sterimol/B3: 6.34659
  Sterimol/B4: 10.8756  Sterimol/L: 23.7235 
 
 Surface and Volume Properties
  Accessible surface: 887.724  Positive charged surface: 669.073  Negative charged surface: 218.651  Volume: 494.875
  Hydrophobic surface: 754.793  Hydrophilic surface: 132.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.