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


NCID-ZINC01759517

MMsINC code: MMs02366532

Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)C(N)C(C(C)(C)C)C
InChI:   InChI=1/C8H17NO2/c1-5(8(2,3)4)6(9)7(10)11/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6-/m1/s1

Download   format file 
Drug Similarity  |  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)=79.6191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.55415  SlogP: 1.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396031  Sterimol/B1: 2.19243  Sterimol/B2: 3.57275  Sterimol/B3: 3.76327
  Sterimol/B4: 5.30262  Sterimol/L: 10.0537 
 
 Surface and Volume Properties
  Accessible surface: 343.418  Positive charged surface: 218.737  Negative charged surface: 124.68  Volume: 166.625
  Hydrophobic surface: 155.328  Hydrophilic surface: 188.09
 
 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.