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


ACROSORGANICS-ZINC02569671

 MMsINC code: MMs00014586
Type: Ionized
Formula: C8H18NO2+
SMILES:   O(C(C)(C)C)C(=O)CC([NH3+])C
InChI:   InChI=1/C8H17NO2/c1-6(9)5-7(10)11-8(2,3)4/h6H,5,9H2,1-4H3/p+1/t6-/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)=4.08058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -0.85644  SlogP: 0.3486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123505  Sterimol/B1: 2.68556  Sterimol/B2: 3.58841  Sterimol/B3: 3.62154
  Sterimol/B4: 4.19507  Sterimol/L: 11.9911 
 
 Surface and Volume Properties
  Accessible surface: 390.596  Positive charged surface: 306.602  Negative charged surface: 83.994  Volume: 177.5
  Hydrophobic surface: 252.369  Hydrophilic surface: 138.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00014585
ACROSORGANICS-ZINC02569671