logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05453134

 MMsINC code: MMs03273483
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC(CC(O)CC1)=C\C=C\1/C2CCC(C(CCCC(C)C)C)C2(CCC/1)C
InChI:   InChI=1/C27H46O2/c1-19(2)7-5-8-20(3)25-14-15-26-22(9-6-16-27(25,26)4)11-10-21-17-23(28)12-13-24(29)18-21/h10-11,19-20,23-26,28-29H,5-9,12-18H2,1-4H3/b21-10-,22-11-/t20-,23-,24+,25+,26+,27-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=201.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.32524  SlogP: 6.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653067  Sterimol/B1: 3.53654  Sterimol/B2: 4.15835  Sterimol/B3: 4.29105
  Sterimol/B4: 7.95952  Sterimol/L: 19.8596 
 
 Surface and Volume Properties
  Accessible surface: 709.17  Positive charged surface: 523.999  Negative charged surface: 185.171  Volume: 443.125
  Hydrophobic surface: 540.715  Hydrophilic surface: 168.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.