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


NCID-ZINC04582820

 MMsINC code: MMs02391946
Type: Neutral
Formula: C8H19NO2
SMILES:   OC(C(NC(C(O)C)C)C)C
InChI:   InChI=1/C8H19NO2/c1-5(7(3)10)9-6(2)8(4)11/h5-11H,1-4H3/t5-,6-,7+,8+/m0/s1

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)=33.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -0.26124  SlogP: 0.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165192  Sterimol/B1: 2.07791  Sterimol/B2: 2.19208  Sterimol/B3: 3.67311
  Sterimol/B4: 5.87956  Sterimol/L: 11.4223 
 
 Surface and Volume Properties
  Accessible surface: 373.82  Positive charged surface: 272.654  Negative charged surface: 101.167  Volume: 179.875
  Hydrophobic surface: 210.08  Hydrophilic surface: 163.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02391947
NCID-ZINC04582820