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


PUBCHEM-ZINC06158074

 MMsINC code: MMs03569092
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1CCC(CC1)C(N)C(O)=O
InChI:   InChI=1/C8H15NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h5-7,10H,1-4,9H2,(H,11,12)/t5-,6-,7-/m1/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)=32.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.10745  SlogP: -0.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215422  Sterimol/B1: 2.30305  Sterimol/B2: 3.05529  Sterimol/B3: 3.69592
  Sterimol/B4: 5.04841  Sterimol/L: 10.6664 
 
 Surface and Volume Properties
  Accessible surface: 357.536  Positive charged surface: 261.02  Negative charged surface: 96.516  Volume: 166.125
  Hydrophobic surface: 176.034  Hydrophilic surface: 181.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.