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


ACROSORGANICS-ZINC03581429

 MMsINC code: MMs00015016
Type: Neutral
Formula: C4H7NO2
SMILES:   O1CCC(N)C1=O
InChI:   InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/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)=21.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: -0.04068  SlogP: -0.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248264  Sterimol/B1: 2.37375  Sterimol/B2: 2.56095  Sterimol/B3: 3.25291
  Sterimol/B4: 4.9562  Sterimol/L: 7.88316 
 
 Surface and Volume Properties
  Accessible surface: 255.11  Positive charged surface: 182.81  Negative charged surface: 72.3005  Volume: 92.625
  Hydrophobic surface: 124.537  Hydrophilic surface: 130.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.