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


ASINEX-ZINC02573422

 MMsINC code: MMs00275219
Type: Neutral
Formula: C13H21NO4
SMILES:   O1CCCC1CNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C13H21NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/t9-,10+,11-/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)=34.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.314 g/mol  logS: -1.54975  SlogP: 1.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894013  Sterimol/B1: 2.57245  Sterimol/B2: 3.10304  Sterimol/B3: 3.89073
  Sterimol/B4: 6.86101  Sterimol/L: 13.7905 
 
 Surface and Volume Properties
  Accessible surface: 481.777  Positive charged surface: 372.932  Negative charged surface: 108.845  Volume: 245
  Hydrophobic surface: 371.52  Hydrophilic surface: 110.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00275220
ASINEX-ZINC02573422