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


CHEMBLOCK-ZINC04127273

 MMsINC code: MMs00543195
Type: Neutral
Formula: C11H19NO2
SMILES:   OC1C2C(N(CC1)C(=O)C)CCCC2
InChI:   InChI=1/C11H19NO2/c1-8(13)12-7-6-11(14)9-4-2-3-5-10(9)12/h9-11,14H,2-7H2,1H3/t9-,10+,11+/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)=85.5512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -1.15825  SlogP: 1.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333512  Sterimol/B1: 2.36658  Sterimol/B2: 2.9172  Sterimol/B3: 4.28081
  Sterimol/B4: 6.88491  Sterimol/L: 10.2205 
 
 Surface and Volume Properties
  Accessible surface: 377.777  Positive charged surface: 296.309  Negative charged surface: 81.4675  Volume: 199.5
  Hydrophobic surface: 314.545  Hydrophilic surface: 63.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.