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


PUBCHEM-ZINC02164125

 MMsINC code: MMs02878321
Type: Neutral
Formula: C10H23NO3
SMILES:   OC(CC)CN(CC(O)CC)CCO
InChI:   InChI=1/C10H23NO3/c1-3-9(13)7-11(5-6-12)8-10(14)4-2/h9-10,12-14H,3-8H2,1-2H3/t9-,10-/m0/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)=58.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.298 g/mol  logS: 0.06123  SlogP: -0.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127966  Sterimol/B1: 3.00614  Sterimol/B2: 3.09782  Sterimol/B3: 3.57667
  Sterimol/B4: 6.76443  Sterimol/L: 13.3534 
 
 Surface and Volume Properties
  Accessible surface: 455.838  Positive charged surface: 359.529  Negative charged surface: 96.3096  Volume: 222.75
  Hydrophobic surface: 303.071  Hydrophilic surface: 152.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02878322
PUBCHEM-ZINC02164125