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


NCID-ZINC01687209

 MMsINC code: MMs02319904
Type: Neutral
Formula: C12H25NO2
SMILES:   OC(CNC(=O)CC(CC(C)(C)C)C)C
InChI:   InChI=1/C12H25NO2/c1-9(7-12(3,4)5)6-11(15)13-8-10(2)14/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10+/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)=63.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -3.18823  SlogP: 1.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711276  Sterimol/B1: 2.02219  Sterimol/B2: 2.9811  Sterimol/B3: 3.95149
  Sterimol/B4: 5.0258  Sterimol/L: 15.8464 
 
 Surface and Volume Properties
  Accessible surface: 477.448  Positive charged surface: 348.459  Negative charged surface: 128.988  Volume: 240.375
  Hydrophobic surface: 309.521  Hydrophilic surface: 167.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.