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


BACHEM-ZINC02506584

 MMsINC code: MMs00483190
Type: Neutral
Formula: C10H15NO3
SMILES:   Oc1cc(CC(OC)OC)c(N)cc1
InChI:   InChI=1/C10H15NO3/c1-13-10(14-2)6-7-5-8(12)3-4-9(7)11/h3-5,10,12H,6,11H2,1-2H3

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)=58.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.94485  SlogP: 1.13577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172318  Sterimol/B1: 2.15617  Sterimol/B2: 3.31413  Sterimol/B3: 5.10243
  Sterimol/B4: 5.10476  Sterimol/L: 11.9261 
 
 Surface and Volume Properties
  Accessible surface: 404.281  Positive charged surface: 310.147  Negative charged surface: 94.1343  Volume: 194.5
  Hydrophobic surface: 298.946  Hydrophilic surface: 105.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.