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


NCID-ZINC01677588

 MMsINC code: MMs02312573
Type: Neutral
Formula: C9H19NO2
SMILES:   OC(=O)CCCCCCCCN
InChI:   InChI=1/C9H19NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8,10H2,(H,11,12)

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)=-7.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.31063  SlogP: 1.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284128  Sterimol/B1: 2.43938  Sterimol/B2: 2.51062  Sterimol/B3: 2.84188
  Sterimol/B4: 3.12516  Sterimol/L: 16.6079 
 
 Surface and Volume Properties
  Accessible surface: 432.686  Positive charged surface: 340.737  Negative charged surface: 91.9488  Volume: 189.5
  Hydrophobic surface: 266.232  Hydrophilic surface: 166.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.