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


PUBCHEM-ZINC05962461

 MMsINC code: MMs03462725
Type: Neutral
Formula: C28H46O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(C(C)C)=C)C)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h8,18,20,22-26,29-30H,3,6-7,9-17H2,1-2,4-5H3/t20-,22+,23-,24-,25-,26-,27-,28-/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)=202.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -8.84465  SlogP: 6.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14735  Sterimol/B1: 3.92586  Sterimol/B2: 4.53802  Sterimol/B3: 5.20343
  Sterimol/B4: 5.78126  Sterimol/L: 17.476 
 
 Surface and Volume Properties
  Accessible surface: 674.053  Positive charged surface: 501.13  Negative charged surface: 172.923  Volume: 449.625
  Hydrophobic surface: 493.078  Hydrophilic surface: 180.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.