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


NCID-ZINC04214007

 MMsINC code: MMs02383119
Type: Neutral
Formula: C25H40O3
SMILES:   O1CCCCC1OC1CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)C
InChI:   InChI=1/C25H40O3/c1-16-15-25(3)17(14-21(16)26)7-8-18-19-9-10-22(24(19,2)12-11-20(18)25)28-23-6-4-5-13-27-23/h16-20,22-23H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,22+,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)=123.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -5.87108  SlogP: 5.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608467  Sterimol/B1: 2.40573  Sterimol/B2: 2.72359  Sterimol/B3: 4.19032
  Sterimol/B4: 7.5357  Sterimol/L: 18.8965 
 
 Surface and Volume Properties
  Accessible surface: 638.959  Positive charged surface: 501.156  Negative charged surface: 137.803  Volume: 402.75
  Hydrophobic surface: 556.634  Hydrophilic surface: 82.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.