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MDPI-ZINC03846383

 MMsINC code: MMs02179857
Type: Neutral
Formula: C28H46O4
SMILES:   O(C(=O)C1CCC(C=C1)C(OC1CC(CCC1C(C)C)C)=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C28H46O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h9,11,17-26H,7-8,10,12-16H2,1-6H3/t19-,20+,21-,22+,23-,24-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.672 g/mol  logS: -7.41518  SlogP: 6.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701922  Sterimol/B1: 3.43837  Sterimol/B2: 4.07536  Sterimol/B3: 4.39763
  Sterimol/B4: 7.1094  Sterimol/L: 19.0974 
 
 Surface and Volume Properties
  Accessible surface: 722.778  Positive charged surface: 538.547  Negative charged surface: 184.231  Volume: 476.625
  Hydrophobic surface: 583.349  Hydrophilic surface: 139.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.