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


PUBCHEM-ZINC02015815

 MMsINC code: MMs02852095
Type: Neutral
Formula: C8H19NO2
SMILES:   OC(CC)CNCC(O)CC
InChI:   InChI=1/C8H19NO2/c1-3-7(10)5-9-6-8(11)4-2/h7-11H,3-6H2,1-2H3/t7-,8+

Download   format file 
Drug Similarity  |  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)=22.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -0.01036  SlogP: 0.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538065  Sterimol/B1: 2.56171  Sterimol/B2: 3.13641  Sterimol/B3: 3.27518
  Sterimol/B4: 3.36109  Sterimol/L: 14.642 
 
 Surface and Volume Properties
  Accessible surface: 408.078  Positive charged surface: 319.087  Negative charged surface: 88.9916  Volume: 180.125
  Hydrophobic surface: 276.833  Hydrophilic surface: 131.245
 
 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


MMs02852096
PUBCHEM-ZINC02015815