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


PUBCHEM-ZINC02042471

 MMsINC code: MMs02863564
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(=O)CC(O)CN(C)C)CC
InChI:   InChI=1/C8H17NO3/c1-4-12-8(11)5-7(10)6-9(2)3/h7,10H,4-6H2,1-3H3/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)=29.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: 0.09681  SlogP: -0.1379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548866  Sterimol/B1: 2.57435  Sterimol/B2: 2.95932  Sterimol/B3: 3.70001
  Sterimol/B4: 3.82836  Sterimol/L: 14.4808 
 
 Surface and Volume Properties
  Accessible surface: 413.988  Positive charged surface: 340.81  Negative charged surface: 73.1785  Volume: 181.375
  Hydrophobic surface: 314.495  Hydrophilic surface: 99.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02863565
PUBCHEM-ZINC02042471