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


ASINEX-ZINC00238938

 MMsINC code: MMs00096566
Type: Neutral
Formula: C13H23NO3
SMILES:   OC(=O)C1(CCC(C(=O)NC(C)C)C1(C)C)C
InChI:   InChI=1/C13H23NO3/c1-8(2)14-10(15)9-6-7-13(5,11(16)17)12(9,3)4/h8-9H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t9-,13+/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)=61.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -1.91269  SlogP: 2.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171174  Sterimol/B1: 2.46462  Sterimol/B2: 3.59879  Sterimol/B3: 4.03392
  Sterimol/B4: 5.73194  Sterimol/L: 12.6344 
 
 Surface and Volume Properties
  Accessible surface: 452.738  Positive charged surface: 308.065  Negative charged surface: 144.673  Volume: 247.5
  Hydrophobic surface: 277.287  Hydrophilic surface: 175.451
 
 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


MMs00096567
ASINEX-ZINC00238938