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


APOLLO-ZINC02042472

 MMsINC code: MMs00050175
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(CC(O)=O)CN(C)C
InChI:   InChI=1/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/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)=22.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.83635  SlogP: -0.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108456  Sterimol/B1: 2.01887  Sterimol/B2: 2.96974  Sterimol/B3: 3.49918
  Sterimol/B4: 4.66832  Sterimol/L: 11.7363 
 
 Surface and Volume Properties
  Accessible surface: 342.126  Positive charged surface: 271.915  Negative charged surface: 70.2114  Volume: 146.375
  Hydrophobic surface: 204.863  Hydrophilic surface: 137.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.