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


PUBCHEM-ZINC02556461

 MMsINC code: MMs02900476
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1CCN(CC1)CC(C)C
InChI:   InChI=1/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3

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)=12.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.46321  SlogP: 1.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184816  Sterimol/B1: 1.969  Sterimol/B2: 3.47548  Sterimol/B3: 4.11906
  Sterimol/B4: 4.6869  Sterimol/L: 11.5603 
 
 Surface and Volume Properties
  Accessible surface: 366.463  Positive charged surface: 270.014  Negative charged surface: 96.4496  Volume: 173.125
  Hydrophobic surface: 279.676  Hydrophilic surface: 86.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02900477
PUBCHEM-ZINC02556461