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


PUBCHEM-ZINC05225845

 MMsINC code: MMs03225577
Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)C)C1CC2C(C3CC=C(C(=O)C)C13C)CCC1CC(OC(=O)C)CCC12C
InChI:   InChI=1/C25H36O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h8,17-19,21-23H,6-7,9-13H2,1-5H3/t17-,18-,19+,21-,22+,23+,24-,25+/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)=176.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.38599  SlogP: 4.6277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108394  Sterimol/B1: 2.93814  Sterimol/B2: 5.19692  Sterimol/B3: 5.22899
  Sterimol/B4: 6.34525  Sterimol/L: 17.6874 
 
 Surface and Volume Properties
  Accessible surface: 641.955  Positive charged surface: 418.303  Negative charged surface: 223.653  Volume: 411.25
  Hydrophobic surface: 494.116  Hydrophilic surface: 147.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.