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


NCID-ZINC01665152

 MMsINC code: MMs02301315
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1(N)CCCC1CC
InChI:   InChI=1/C8H15NO2/c1-2-6-4-3-5-8(6,9)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)/t6-,8+/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)=37.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.95065  SlogP: 0.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273141  Sterimol/B1: 3.06073  Sterimol/B2: 3.46364  Sterimol/B3: 3.75156
  Sterimol/B4: 5.25767  Sterimol/L: 9.55959 
 
 Surface and Volume Properties
  Accessible surface: 344.182  Positive charged surface: 245.155  Negative charged surface: 99.0273  Volume: 161.625
  Hydrophobic surface: 202.912  Hydrophilic surface: 141.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.