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


PUBCHEM-ZINC06267306

 MMsINC code: MMs03648418
Type: Neutral
Formula: C25H40O3
SMILES:   O=C1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CCCC2)C)C
InChI:   InChI=1/C25H40O3/c1-16(8-11-22(27)28-4)18-9-10-19-23-20(12-14-25(18,19)3)24(2)13-6-5-7-17(24)15-21(23)26/h16-20,23H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,23-,24+,25-/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)=193.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -8.22848  SlogP: 5.8037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930059  Sterimol/B1: 2.86063  Sterimol/B2: 4.16256  Sterimol/B3: 5.26432
  Sterimol/B4: 5.30113  Sterimol/L: 19.0685 
 
 Surface and Volume Properties
  Accessible surface: 627.098  Positive charged surface: 476.131  Negative charged surface: 150.967  Volume: 402.625
  Hydrophobic surface: 515.298  Hydrophilic surface: 111.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.