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


ASINEX-ZINC04476038

 MMsINC code: MMs00339716
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1cc(ccc1OC)C(NCCO)C
InChI:   InChI=1/C12H19NO3/c1-9(13-6-7-14)10-4-5-11(15-2)12(8-10)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3/t9-/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)=67.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.35081  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134583  Sterimol/B1: 2.00948  Sterimol/B2: 4.12089  Sterimol/B3: 5.43677
  Sterimol/B4: 5.88445  Sterimol/L: 13.7348 
 
 Surface and Volume Properties
  Accessible surface: 477.905  Positive charged surface: 386.723  Negative charged surface: 91.1819  Volume: 231.25
  Hydrophobic surface: 379.292  Hydrophilic surface: 98.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00339717
ASINEX-ZINC04476038