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


PUBCHEM-ZINC04098891

 MMsINC code: MMs03091328
Type: Neutral
Formula: C7H13NO3
SMILES:   OC1C2(O)NC(CC1O)CC2
InChI:   InChI=1/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4-,5-,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)=42.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.29119  SlogP: -1.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399166  Sterimol/B1: 2.08159  Sterimol/B2: 2.96418  Sterimol/B3: 3.81315
  Sterimol/B4: 5.32653  Sterimol/L: 8.54784 
 
 Surface and Volume Properties
  Accessible surface: 320.036  Positive charged surface: 237.04  Negative charged surface: 82.9961  Volume: 144.875
  Hydrophobic surface: 164.379  Hydrophilic surface: 155.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.