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


NCID-ZINC01732763

 MMsINC code: MMs02355382
Type: Neutral
Formula: C8H11NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N
InChI:   InChI=1/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)/t5-,6-/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)=11.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: 0.2036  SlogP: 0.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127633  Sterimol/B1: 2.60224  Sterimol/B2: 3.1199  Sterimol/B3: 3.31666
  Sterimol/B4: 6.46398  Sterimol/L: 9.37349 
 
 Surface and Volume Properties
  Accessible surface: 338.713  Positive charged surface: 225.378  Negative charged surface: 113.335  Volume: 153.75
  Hydrophobic surface: 141.545  Hydrophilic surface: 197.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02355383
NCID-ZINC01732763