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


NCID-ZINC01600053

 MMsINC code: MMs02253256
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(C(N)CC(C)C)CCC
InChI:   InChI=1/C9H19NO/c1-4-5-9(11)8(10)6-7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/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)=27.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.89702  SlogP: 1.729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122319  Sterimol/B1: 2.40886  Sterimol/B2: 3.49619  Sterimol/B3: 3.51787
  Sterimol/B4: 5.29743  Sterimol/L: 12.6948 
 
 Surface and Volume Properties
  Accessible surface: 392.964  Positive charged surface: 282.816  Negative charged surface: 110.148  Volume: 182.25
  Hydrophobic surface: 253.268  Hydrophilic surface: 139.696
 
 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


MMs02253257
NCID-ZINC01600053