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


PUBCHEM-ZINC04202751

 MMsINC code: MMs03099007
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1CCCCCC1N)C
InChI:   InChI=1/C9H17NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7-8H,2-6,10H2,1H3/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)=35.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.23114  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144361  Sterimol/B1: 2.67671  Sterimol/B2: 3.58925  Sterimol/B3: 3.72506
  Sterimol/B4: 4.39497  Sterimol/L: 11.3813 
 
 Surface and Volume Properties
  Accessible surface: 373.596  Positive charged surface: 301.415  Negative charged surface: 72.1815  Volume: 176.5
  Hydrophobic surface: 298.151  Hydrophilic surface: 75.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03099008
PUBCHEM-ZINC04202751