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


APOLLO-ZINC03880902

 MMsINC code: MMs00056229
Type: Neutral
Formula: C10H20N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CC(N)CCC1
InChI:   InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3/t8-/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)=20.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.282 g/mol  logS: -0.95931  SlogP: 1.3446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111415  Sterimol/B1: 2.41576  Sterimol/B2: 2.89574  Sterimol/B3: 4.77202
  Sterimol/B4: 5.1739  Sterimol/L: 12.4828 
 
 Surface and Volume Properties
  Accessible surface: 431.133  Positive charged surface: 337.958  Negative charged surface: 93.1752  Volume: 208.75
  Hydrophobic surface: 301.4  Hydrophilic surface: 129.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00056230
APOLLO-ZINC03880902