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


NCID-ZINC01702434

 MMsINC code: MMs02331771
Type: Neutral
Formula: C7H15NO3
SMILES:   O1CC(N)(COC1(C)C)CO
InChI:   InChI=1/C7H15NO3/c1-6(2)10-4-7(8,3-9)5-11-6/h9H,3-5,8H2,1-2H3

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)=44.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.22386  SlogP: -0.5409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200941  Sterimol/B1: 2.87452  Sterimol/B2: 3.37046  Sterimol/B3: 3.83593
  Sterimol/B4: 4.21998  Sterimol/L: 10.6744 
 
 Surface and Volume Properties
  Accessible surface: 343.401  Positive charged surface: 267.062  Negative charged surface: 76.3382  Volume: 158.75
  Hydrophobic surface: 200.181  Hydrophilic surface: 143.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02331772
NCID-ZINC01702434