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


MDPI-ZINC03847407

 MMsINC code: MMs02180914
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1ccc2c(c1O)C(NCC2O)C
InChI:   InChI=1/C11H15NO3/c1-6-10-7(8(13)5-12-6)3-4-9(15-2)11(10)14/h3-4,6,8,12-14H,5H2,1-2H3/t6-,8+/m0/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)=77.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.06088  SlogP: 1.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065018  Sterimol/B1: 2.07402  Sterimol/B2: 2.4781  Sterimol/B3: 3.25386
  Sterimol/B4: 7.25707  Sterimol/L: 12.2054 
 
 Surface and Volume Properties
  Accessible surface: 397.651  Positive charged surface: 308.32  Negative charged surface: 89.3311  Volume: 198.75
  Hydrophobic surface: 276.199  Hydrophilic surface: 121.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02180915
MDPI-ZINC03847407