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


APOLLO-ZINC03851717

 MMsINC code: MMs00056133
Type: Neutral
Formula: C6H13NO
SMILES:   OC1CCCCC1N
InChI:   InChI=1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/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)=11.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.03528  SlogP: 0.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21278  Sterimol/B1: 2.57491  Sterimol/B2: 2.83753  Sterimol/B3: 3.09149
  Sterimol/B4: 5.22828  Sterimol/L: 8.62513 
 
 Surface and Volume Properties
  Accessible surface: 294.709  Positive charged surface: 238.13  Negative charged surface: 56.5792  Volume: 124.875
  Hydrophobic surface: 194.809  Hydrophilic surface: 99.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00056134
APOLLO-ZINC03851717