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


ENAMINE-ZINC05447401

 MMsINC code: MMs01615497
Type: Tautomer
Formula: C10H17NO3
SMILES:   OC(=O)C1(CCC(C(=O)N)C1(C)C)C
InChI:   InChI=1/C10H17NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H2,11,12)(H,13,14)/t6-,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)=58.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.36426  SlogP: 0.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386537  Sterimol/B1: 2.07913  Sterimol/B2: 3.01149  Sterimol/B3: 4.13371
  Sterimol/B4: 5.76206  Sterimol/L: 10.2146 
 
 Surface and Volume Properties
  Accessible surface: 367.491  Positive charged surface: 244.795  Negative charged surface: 122.696  Volume: 192.875
  Hydrophobic surface: 168.822  Hydrophilic surface: 198.669
 
 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:  
   
Parent related molecule:


MMs01615496
ENAMINE-ZINC05447401