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


MDPI-ZINC03847405

 MMsINC code: MMs02180910
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1cc2c(cc1O)C(O)CN(C)C2C
InChI:   InChI=1/C12H17NO3/c1-7-8-5-12(16-3)10(14)4-9(8)11(15)6-13(7)2/h4-5,7,11,14-15H,6H2,1-3H3/t7-,11-/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)=81.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.19183  SlogP: 1.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813152  Sterimol/B1: 2.17863  Sterimol/B2: 2.50435  Sterimol/B3: 3.83512
  Sterimol/B4: 6.89231  Sterimol/L: 12.2237 
 
 Surface and Volume Properties
  Accessible surface: 426.032  Positive charged surface: 337.574  Negative charged surface: 88.4572  Volume: 217.375
  Hydrophobic surface: 304.555  Hydrophilic surface: 121.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02180911
MDPI-ZINC03847405