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


BACHEM-ZINC02168271

 MMsINC code: MMs00482746
Type: Neutral
Formula: C7H15NO3
SMILES:   O(C(C)(C)C)CC(N)C(O)=O
InChI:   InChI=1/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(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)=45.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.40201  SlogP: 0.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164867  Sterimol/B1: 1.969  Sterimol/B2: 3.2383  Sterimol/B3: 3.62414
  Sterimol/B4: 5.30963  Sterimol/L: 10.8228 
 
 Surface and Volume Properties
  Accessible surface: 372.566  Positive charged surface: 252.126  Negative charged surface: 120.44  Volume: 163.375
  Hydrophobic surface: 165.226  Hydrophilic surface: 207.34
 
 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.