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


PUBCHEM-ZINC05426185

 MMsINC code: MMs03266894
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1C(O)C2N(CC1O)CCC2
InChI:   InChI=1/C8H15NO3/c10-6-4-9-3-1-2-5(9)7(11)8(6)12/h5-8,10-12H,1-4H2/t5-,6+,7-,8-/m1/s1

Download   format file 
Drug Similarity  |  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)=47.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.41797  SlogP: -1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123254  Sterimol/B1: 2.66463  Sterimol/B2: 3.13525  Sterimol/B3: 3.96377
  Sterimol/B4: 4.59311  Sterimol/L: 10.3136 
 
 Surface and Volume Properties
  Accessible surface: 351.553  Positive charged surface: 287.889  Negative charged surface: 63.664  Volume: 165.875
  Hydrophobic surface: 222.472  Hydrophilic surface: 129.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03266895
PUBCHEM-ZINC05426185