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


ACROSORGANICS-ZINC01655962

 MMsINC code: MMs00010309
Type: Neutral
Formula: C4H9NO2
SMILES:   O(C(=O)C(N)C)C
InChI:   InChI=1/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/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)=24.4172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -0.01728  SlogP: -0.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925234  Sterimol/B1: 2.24103  Sterimol/B2: 2.56933  Sterimol/B3: 3.08138
  Sterimol/B4: 4.6382  Sterimol/L: 9.07992 
 
 Surface and Volume Properties
  Accessible surface: 284.467  Positive charged surface: 224.508  Negative charged surface: 59.9596  Volume: 105.625
  Hydrophobic surface: 168.341  Hydrophilic surface: 116.126
 
 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.