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


MAYBRIDGE-ZINC04321957

 MMsINC code: MMs02165361
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N
InChI:   InChI=1/C8H13NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(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)=5.01156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.96072  SlogP: 0.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165406  Sterimol/B1: 2.44525  Sterimol/B2: 2.57456  Sterimol/B3: 3.14855
  Sterimol/B4: 7.25803  Sterimol/L: 9.94164 
 
 Surface and Volume Properties
  Accessible surface: 345.081  Positive charged surface: 243.373  Negative charged surface: 101.708  Volume: 159.125
  Hydrophobic surface: 175.704  Hydrophilic surface: 169.377
 
 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


MMs02165362
MAYBRIDGE-ZINC04321957