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


PUBCHEM-ZINC04203969

 MMsINC code: MMs03099913
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C1(CCNC1)CCO
InChI:   InChI=1/C7H13NO3/c9-4-2-7(6(10)11)1-3-8-5-7/h8-9H,1-5H2,(H,10,11)/t7-/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)=23.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.6658  SlogP: -0.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296341  Sterimol/B1: 2.50944  Sterimol/B2: 3.75637  Sterimol/B3: 4.00666
  Sterimol/B4: 4.45201  Sterimol/L: 10.1175 
 
 Surface and Volume Properties
  Accessible surface: 334.131  Positive charged surface: 257.499  Negative charged surface: 76.632  Volume: 149.125
  Hydrophobic surface: 171.732  Hydrophilic surface: 162.399
 
 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.