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


PEPTECH-ZINC02575672

 MMsINC code: MMs02616825
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CC(N)CC=C
InChI:   InChI=1/C6H11NO2/c1-2-3-5(7)4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/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)=9.93567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.14874  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114222  Sterimol/B1: 2.62124  Sterimol/B2: 3.18858  Sterimol/B3: 3.288
  Sterimol/B4: 3.42249  Sterimol/L: 11.6003 
 
 Surface and Volume Properties
  Accessible surface: 324.937  Positive charged surface: 210.35  Negative charged surface: 114.587  Volume: 133.125
  Hydrophobic surface: 139.466  Hydrophilic surface: 185.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.