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


NCID-ZINC04706385

 MMsINC code: MMs02395009
Type: Neutral
Formula: C28H42O
SMILES:   O=C1CC2=CC=C3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,24-26H,11-17H2,1-6H3/b8-7-/t19-,20+,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)=245.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.643 g/mol  logS: -9.81935  SlogP: 7.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101381  Sterimol/B1: 2.60143  Sterimol/B2: 4.39049  Sterimol/B3: 4.97507
  Sterimol/B4: 5.65917  Sterimol/L: 18.2174 
 
 Surface and Volume Properties
  Accessible surface: 651.807  Positive charged surface: 446.649  Negative charged surface: 205.158  Volume: 430.875
  Hydrophobic surface: 495.367  Hydrophilic surface: 156.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.