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


PUBCHEM-ZINC06293157

 MMsINC code: MMs03660640
Type: Neutral
Formula: C17H27NO4
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(O)=O)CC1CC1
InChI:   InChI=1/C17H27NO4/c19-16(14-5-1-2-6-15(14)17(20)21)18(10-12-7-8-12)11-13-4-3-9-22-13/h12-15H,1-11H2,(H,20,21)/t13-,14+,15+/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)=49.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.07247  SlogP: 2.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11603  Sterimol/B1: 3.5888  Sterimol/B2: 3.6769  Sterimol/B3: 5.30971
  Sterimol/B4: 6.72174  Sterimol/L: 14.4482 
 
 Surface and Volume Properties
  Accessible surface: 550.914  Positive charged surface: 426.474  Negative charged surface: 124.44  Volume: 312.125
  Hydrophobic surface: 423.742  Hydrophilic surface: 127.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03660641
PUBCHEM-ZINC06293157