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


ANALYTICONDISCOVERY-ZINC08295047

 MMsINC code: MMs00039135
Type: Neutral
Formula: C21H37NO4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)N1CCC(CC1)C
InChI:   InChI=1/C21H37NO4/c1-14-7-10-22(11-8-14)19(26)12-15-16(24)4-5-17-20(15,2)9-6-18(25)21(17,3)13-23/h14-18,23-25H,4-13H2,1-3H3/t15-,16-,17+,18-,20+,21+/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)=187.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.53 g/mol  logS: -2.32786  SlogP: 2.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827312  Sterimol/B1: 3.21488  Sterimol/B2: 3.38949  Sterimol/B3: 4.08056
  Sterimol/B4: 6.77366  Sterimol/L: 16.9323 
 
 Surface and Volume Properties
  Accessible surface: 600.821  Positive charged surface: 478.928  Negative charged surface: 121.893  Volume: 369.5
  Hydrophobic surface: 421.863  Hydrophilic surface: 178.958
 
 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.