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


ANALYTICONDISCOVERY-ZINC04259951

 MMsINC code: MMs00034176
Type: Neutral
Formula: C18H29NO5
SMILES:   O1C2C(CC1=O)C1(C(CC2)C(CO)(C)C(OC(=O)NCC)CC1)C
InChI:   InChI=1/C18H29NO5/c1-4-19-16(22)24-14-7-8-17(2)11-9-15(21)23-12(11)5-6-13(17)18(14,3)10-20/h11-14,20H,4-10H2,1-3H3,(H,19,22)/t11-,12-,13-,14-,17+,18+/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)=92.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.432 g/mol  logS: -2.5306  SlogP: 2.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147352  Sterimol/B1: 3.95431  Sterimol/B2: 4.16355  Sterimol/B3: 4.24927
  Sterimol/B4: 5.81072  Sterimol/L: 16.9888 
 
 Surface and Volume Properties
  Accessible surface: 554.001  Positive charged surface: 396.578  Negative charged surface: 157.423  Volume: 324.25
  Hydrophobic surface: 343.96  Hydrophilic surface: 210.041
 
 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.