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


NCID-ZINC05539501

 MMsINC code: MMs02471235
Type: Neutral
Formula: C21H35NO4
SMILES:   O1C(CC(CC1=O)CC(=O)NC1CCCCC1)C1CC(CC(C)C1O)C
InChI:   InChI=1/C21H35NO4/c1-13-8-14(2)21(25)17(9-13)18-10-15(12-20(24)26-18)11-19(23)22-16-6-4-3-5-7-16/h13-18,21,25H,3-12H2,1-2H3,(H,22,23)/t13-,14-,15+,17-,18-,21-/m0/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)=60.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.514 g/mol  logS: -3.69335  SlogP: 3.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354894  Sterimol/B1: 2.04541  Sterimol/B2: 2.1922  Sterimol/B3: 4.63008
  Sterimol/B4: 7.51304  Sterimol/L: 20.0525 
 
 Surface and Volume Properties
  Accessible surface: 647.525  Positive charged surface: 491.148  Negative charged surface: 156.377  Volume: 373
  Hydrophobic surface: 493.243  Hydrophilic surface: 154.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.