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


ASINEX-ZINC05022223

 MMsINC code: MMs00438089
Type: Neutral
Formula: C12H15NO3
SMILES:   O=C1N(CCCO)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H15NO3/c14-5-1-4-13-11(15)9-7-2-3-8(6-7)10(9)12(13)16/h2-3,7-10,14H,1,4-6H2/t7-,8+,9-,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)=93.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -0.53714  SlogP: 0.1759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127053  Sterimol/B1: 2.82925  Sterimol/B2: 3.83149  Sterimol/B3: 4.05932
  Sterimol/B4: 4.49246  Sterimol/L: 13.4266 
 
 Surface and Volume Properties
  Accessible surface: 425.021  Positive charged surface: 296.028  Negative charged surface: 128.993  Volume: 207.75
  Hydrophobic surface: 270.444  Hydrophilic surface: 154.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.