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


ACROSORGANICS-ZINC02386544

 MMsINC code: MMs00013519
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(C)(C)C)C(=O)C(O)C(N)C
InChI:   InChI=1/C8H17NO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,9H2,1-4H3/t5-,6-/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)=48.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.79637  SlogP: 0.0362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203746  Sterimol/B1: 2.27597  Sterimol/B2: 2.88553  Sterimol/B3: 4.44452
  Sterimol/B4: 4.60429  Sterimol/L: 11.0157 
 
 Surface and Volume Properties
  Accessible surface: 379.929  Positive charged surface: 263.347  Negative charged surface: 116.582  Volume: 180.75
  Hydrophobic surface: 195.435  Hydrophilic surface: 184.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00013520
ACROSORGANICS-ZINC02386544