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


PUBCHEM-ZINC05458034

 MMsINC code: MMs03275612
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NCC(C)C)CCCC
InChI:   InChI=1/C9H19NO/c1-4-5-6-9(11)10-7-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)

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)=1.98983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.73343  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418905  Sterimol/B1: 2.818  Sterimol/B2: 2.95492  Sterimol/B3: 3.10283
  Sterimol/B4: 3.71201  Sterimol/L: 14.6251 
 
 Surface and Volume Properties
  Accessible surface: 413.821  Positive charged surface: 314.761  Negative charged surface: 99.0596  Volume: 185.5
  Hydrophobic surface: 307.749  Hydrophilic surface: 106.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.