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


PUBCHEM-ZINC05456969

 MMsINC code: MMs03275097
Type: Neutral
Formula: C25H38O2
SMILES:   O(C(=O)C(C)(C)C)C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
InChI:   InChI=1/C25H38O2/c1-19(14-15-22-21(3)13-10-17-25(22,7)8)11-9-12-20(2)16-18-27-23(26)24(4,5)6/h9,11-12,14-16H,10,13,17-18H2,1-8H3/b12-9-,15-14+,19-11+,20-16-

Download   format file 
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)=104.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.577 g/mol  logS: -8.62243  SlogP: 7.1073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130829  Sterimol/B1: 3.1224  Sterimol/B2: 4.45719  Sterimol/B3: 6.07421
  Sterimol/B4: 7.18343  Sterimol/L: 16.6408 
 
 Surface and Volume Properties
  Accessible surface: 733.324  Positive charged surface: 513.866  Negative charged surface: 219.458  Volume: 419.75
  Hydrophobic surface: 608.47  Hydrophilic surface: 124.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.