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


PUBCHEM-ZINC05453536

 MMsINC code: MMs03273569
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+/m0/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)=202.055 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: 0.150005  Sterimol/B1: 2.5131  Sterimol/B2: 2.58431  Sterimol/B3: 7.14576
  Sterimol/B4: 8.02407  Sterimol/L: 17.907 
 
 Surface and Volume Properties
  Accessible surface: 707.456  Positive charged surface: 520.964  Negative charged surface: 186.492  Volume: 443.625
  Hydrophobic surface: 535.176  Hydrophilic surface: 172.28
 
 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.