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


PUBCHEM-ZINC04203971

 MMsINC code: MMs03099915
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)C1CNCC1CO
InChI:   InChI=1/C6H11NO3/c8-3-4-1-7-2-5(4)6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5-/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)=13.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.86757  SlogP: -1.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247988  Sterimol/B1: 2.6936  Sterimol/B2: 2.87899  Sterimol/B3: 3.33805
  Sterimol/B4: 5.35214  Sterimol/L: 8.13642 
 
 Surface and Volume Properties
  Accessible surface: 313.646  Positive charged surface: 243.356  Negative charged surface: 70.29  Volume: 135.875
  Hydrophobic surface: 148.625  Hydrophilic surface: 165.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.