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


PUBCHEM-ZINC05752058

 MMsINC code: MMs03371311
Type: Neutral
Formula: C7H15NO2
SMILES:   O1CN(CC1C)CC(O)C
InChI:   InChI=1/C7H15NO2/c1-6(9)3-8-4-7(2)10-5-8/h6-7,9H,3-5H2,1-2H3/t6-,7+/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)=35.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.06271  SlogP: 0.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093137  Sterimol/B1: 2.45593  Sterimol/B2: 2.8764  Sterimol/B3: 3.51192
  Sterimol/B4: 3.84013  Sterimol/L: 11.7529 
 
 Surface and Volume Properties
  Accessible surface: 346.061  Positive charged surface: 271.586  Negative charged surface: 74.4755  Volume: 152.875
  Hydrophobic surface: 240.441  Hydrophilic surface: 105.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.