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


CHEMDIV-ZINC00243827

 MMsINC code: MMs00845518
Type: Neutral
Formula: C7H15NO3
SMILES:   OC(C(CO)(C)C)C(=O)NC
InChI:   InChI=1/C7H15NO3/c1-7(2,4-9)5(10)6(11)8-3/h5,9-10H,4H2,1-3H3,(H,8,11)/t5-/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)=38.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.03666  SlogP: -0.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307816  Sterimol/B1: 2.57626  Sterimol/B2: 3.77263  Sterimol/B3: 3.96645
  Sterimol/B4: 4.97625  Sterimol/L: 10.058 
 
 Surface and Volume Properties
  Accessible surface: 345.629  Positive charged surface: 262.769  Negative charged surface: 82.8596  Volume: 160.375
  Hydrophobic surface: 198.723  Hydrophilic surface: 146.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.