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


ACROSORGANICS-ZINC05020089

 MMsINC code: MMs00018655
Type: Neutral
Formula: C5H9NO
SMILES:   O=C1NC(CC1)C
InChI:   InChI=1/C5H9NO/c1-4-2-3-5(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)=2.87564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.32285  SlogP: 0.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321331  Sterimol/B1: 2.46016  Sterimol/B2: 3.45519  Sterimol/B3: 3.47201
  Sterimol/B4: 3.56508  Sterimol/L: 7.86353 
 
 Surface and Volume Properties
  Accessible surface: 264.068  Positive charged surface: 181.986  Negative charged surface: 82.0819  Volume: 104.625
  Hydrophobic surface: 161.856  Hydrophilic surface: 102.212
 
 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.