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


AURORAFEINCHEMIE-ZINC06667036

 MMsINC code: MMs00479487
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C1N(CCC1)CC)C
InChI:   InChI=1/C8H15NO2/c1-3-9-6-4-5-7(9)8(10)11-2/h7H,3-6H2,1-2H3/t7-/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)=31.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.77619  SlogP: 0.6437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105384  Sterimol/B1: 2.39098  Sterimol/B2: 2.50774  Sterimol/B3: 3.35181
  Sterimol/B4: 6.47344  Sterimol/L: 11.1474 
 
 Surface and Volume Properties
  Accessible surface: 369.923  Positive charged surface: 301.32  Negative charged surface: 68.6032  Volume: 164.75
  Hydrophobic surface: 313.811  Hydrophilic surface: 56.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00479488
AURORAFEINCHEMIE-ZINC06667036