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


NCID-ZINC01764202

 MMsINC code: MMs02368872
Type: Neutral
Formula: C13H21NO3
SMILES:   O=C1CCCCCCC(=O)N(CCC1)C(=O)C
InChI:   InChI=1/C13H21NO3/c1-11(15)14-10-6-8-12(16)7-4-2-3-5-9-13(14)17/h2-10H2,1H3

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)=50.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.81349  SlogP: 2.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226206  Sterimol/B1: 2.50509  Sterimol/B2: 4.52231  Sterimol/B3: 4.82194
  Sterimol/B4: 5.15383  Sterimol/L: 11.2393 
 
 Surface and Volume Properties
  Accessible surface: 426.252  Positive charged surface: 301.698  Negative charged surface: 124.554  Volume: 242.375
  Hydrophobic surface: 349.002  Hydrophilic surface: 77.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.