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


APOLLO-ZINC04202304

 MMsINC code: MMs00056830
Type: Ionized
Formula: C10H21N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CCC([NH3+])CC1
InChI:   InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7,11H2,1-3H3/p+1

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)=-0.522038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -0.93492  SlogP: 0.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12001  Sterimol/B1: 2.07311  Sterimol/B2: 3.91378  Sterimol/B3: 3.92287
  Sterimol/B4: 5.21884  Sterimol/L: 12.7295 
 
 Surface and Volume Properties
  Accessible surface: 433.029  Positive charged surface: 360.093  Negative charged surface: 72.9358  Volume: 212.875
  Hydrophobic surface: 298.926  Hydrophilic surface: 134.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00056829
APOLLO-ZINC04202304