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


ANALYTICONDISCOVERY-ZINC04236981

 MMsINC code: MMs00032815
Type: Neutral
Formula: C23H43NO4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)N(CCCC)CCCC
InChI:   InChI=1/C23H43NO4/c1-5-7-13-24(14-8-6-2)21(28)15-17-18(26)9-10-19-22(17,3)12-11-20(27)23(19,4)16-25/h17-20,25-27H,5-16H2,1-4H3/t17-,18-,19-,20-,22+,23+/m1/s1

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)=181.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.6 g/mol  logS: -3.14689  SlogP: 3.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148168  Sterimol/B1: 2.36656  Sterimol/B2: 4.79564  Sterimol/B3: 5.09337
  Sterimol/B4: 9.63523  Sterimol/L: 17.5743 
 
 Surface and Volume Properties
  Accessible surface: 672.593  Positive charged surface: 528.883  Negative charged surface: 143.71  Volume: 414.75
  Hydrophobic surface: 469.892  Hydrophilic surface: 202.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.