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


BACHEM-ZINC02555103

 MMsINC code: MMs00483660
Type: Neutral
Formula: C9H19NO3
SMILES:   O(C(C)(C)C)C(C(N)C(OC)=O)C
InChI:   InChI=1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/t6-,7+/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)=64.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -1.14155  SlogP: 0.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257404  Sterimol/B1: 2.33043  Sterimol/B2: 2.59761  Sterimol/B3: 4.09293
  Sterimol/B4: 6.48788  Sterimol/L: 10.4748 
 
 Surface and Volume Properties
  Accessible surface: 394.706  Positive charged surface: 289.522  Negative charged surface: 105.184  Volume: 198.875
  Hydrophobic surface: 248.407  Hydrophilic surface: 146.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.