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


NCID-ZINC05464009

MMsINC code: MMs02464609

Type: Neutral
Formula: C10H17NO2
SMILES:   OC(=O)C(N)C=1CCCCCCC=1
InChI:   InChI=1/C10H17NO2/c11-9(10(12)13)8-6-4-2-1-3-5-7-8/h6,9H,1-5,7,11H2,(H,12,13)/b8-6+/t9-/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)=93.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -2.08016  SlogP: 1.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296006  Sterimol/B1: 2.92464  Sterimol/B2: 3.46317  Sterimol/B3: 4.27863
  Sterimol/B4: 4.31201  Sterimol/L: 10.3713 
 
 Surface and Volume Properties
  Accessible surface: 370.329  Positive charged surface: 259.941  Negative charged surface: 110.388  Volume: 184.75
  Hydrophobic surface: 228.122  Hydrophilic surface: 142.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.