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PUBCHEM-ZINC05822123

 MMsINC code: MMs03401133
Type: Neutral
Formula: C28H46O2
SMILES:   O(C(=O)C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C)CC(CCCC)CC
InChI:   InChI=1/C28H46O2/c1-7-9-11-21(8-2)19-30-26(29)28(6)17-10-16-27(5)24-14-12-22(20(3)4)18-23(24)13-15-25(27)28/h13,18,20-21,24-25H,7-12,14-17,19H2,1-6H3/t21-,24-,25-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -8.76661  SlogP: 7.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734812  Sterimol/B1: 2.24512  Sterimol/B2: 3.75974  Sterimol/B3: 5.44912
  Sterimol/B4: 9.32271  Sterimol/L: 19.6954 
 
 Surface and Volume Properties
  Accessible surface: 754.044  Positive charged surface: 560.2  Negative charged surface: 193.844  Volume: 460.875
  Hydrophobic surface: 613.553  Hydrophilic surface: 140.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.