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


PUBCHEM-ZINC03194333

 MMsINC code: MMs03006906
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)N1C(CCCC1C)C)C
InChI:   InChI=1/C9H17NO2/c1-7-5-4-6-8(2)10(7)9(11)12-3/h7-8H,4-6H2,1-3H3/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)=28.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.14251  SlogP: 2.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226789  Sterimol/B1: 2.23495  Sterimol/B2: 2.46798  Sterimol/B3: 4.83706
  Sterimol/B4: 6.56905  Sterimol/L: 10.5192 
 
 Surface and Volume Properties
  Accessible surface: 375.895  Positive charged surface: 301.722  Negative charged surface: 74.1736  Volume: 181.25
  Hydrophobic surface: 317.336  Hydrophilic surface: 58.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.