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


NCID-ZINC01599702

 MMsINC code: MMs02252962
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(C(N)CCCCC)C
InChI:   InChI=1/C8H17NO/c1-3-4-5-6-8(9)7(2)10/h8H,3-6,9H2,1-2H3/t8-/m1/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)=16.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.69525  SlogP: 1.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736926  Sterimol/B1: 2.73304  Sterimol/B2: 3.10973  Sterimol/B3: 3.17328
  Sterimol/B4: 4.45111  Sterimol/L: 12.8599 
 
 Surface and Volume Properties
  Accessible surface: 380.975  Positive charged surface: 281.571  Negative charged surface: 99.4041  Volume: 166
  Hydrophobic surface: 270.616  Hydrophilic surface: 110.359
 
 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


MMs02252963
NCID-ZINC01599702