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


ACROSORGANICS-ZINC02517002

 MMsINC code: MMs00013896
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1CC=CCC1N
InChI:   InChI=1/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-2,5-6H,3-4,8H2,(H,9,10)/t5-,6-/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)=15.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: 0.54728  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14324  Sterimol/B1: 2.62213  Sterimol/B2: 2.7717  Sterimol/B3: 3.04764
  Sterimol/B4: 5.7976  Sterimol/L: 9.89589 
 
 Surface and Volume Properties
  Accessible surface: 313.455  Positive charged surface: 221.017  Negative charged surface: 92.4381  Volume: 136.875
  Hydrophobic surface: 147.36  Hydrophilic surface: 166.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.