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


PUBCHEM-ZINC05963164

 MMsINC code: MMs03463496
Type: Neutral
Formula: C28H44O
SMILES:   OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H44O/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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/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)=168.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.60531  SlogP: 7.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091951  Sterimol/B1: 2.29872  Sterimol/B2: 3.52539  Sterimol/B3: 3.79919
  Sterimol/B4: 10.1848  Sterimol/L: 16.7474 
 
 Surface and Volume Properties
  Accessible surface: 647.152  Positive charged surface: 480.884  Negative charged surface: 166.268  Volume: 437.625
  Hydrophobic surface: 510.313  Hydrophilic surface: 136.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.