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


ACROSORGANICS-ZINC05954461

 MMsINC code: MMs00018792
Type: Neutral
Formula: C5H9NO2
SMILES:   O1CC(NC1=O)CC
InChI:   InChI=1/C5H9NO2/c1-2-4-3-8-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/t4-/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)=1.17987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.51775  SlogP: 0.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168829  Sterimol/B1: 2.97096  Sterimol/B2: 2.97722  Sterimol/B3: 3.39687
  Sterimol/B4: 3.64015  Sterimol/L: 8.93188 
 
 Surface and Volume Properties
  Accessible surface: 279.688  Positive charged surface: 195.355  Negative charged surface: 84.3321  Volume: 112.625
  Hydrophobic surface: 157.043  Hydrophilic surface: 122.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.