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


NCID-ZINC01622069

 MMsINC code: MMs02269883
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(C(CCC)C)CC
InChI:   InChI=1/C9H19NO/c1-4-6-7(3)8(5-2)9(10)11/h7-8H,4-6H2,1-3H3,(H2,10,11)/t7-,8-/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)=23.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 1.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141236  Sterimol/B1: 2.80696  Sterimol/B2: 3.16503  Sterimol/B3: 3.97132
  Sterimol/B4: 4.58907  Sterimol/L: 11.835 
 
 Surface and Volume Properties
  Accessible surface: 377.108  Positive charged surface: 268.246  Negative charged surface: 108.863  Volume: 181.125
  Hydrophobic surface: 229.613  Hydrophilic surface: 147.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.