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


PUBCHEM-ZINC03794124

 MMsINC code: MMs03076352
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(O)C(O)CN(C)C1CO
InChI:   InChI=1/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7-/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)=69.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.17289  SlogP: -2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234095  Sterimol/B1: 2.51515  Sterimol/B2: 2.84283  Sterimol/B3: 3.61106
  Sterimol/B4: 6.00314  Sterimol/L: 9.42061 
 
 Surface and Volume Properties
  Accessible surface: 352.167  Positive charged surface: 298.915  Negative charged surface: 53.2511  Volume: 163.625
  Hydrophobic surface: 183.668  Hydrophilic surface: 168.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.