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


IBS-ZINC03882475

 MMsINC code: MMs01871768
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1ccc(OC)cc1CNCC(O)C
InChI:   InChI=1/C12H19NO3/c1-9(14)7-13-8-10-6-11(15-2)4-5-12(10)16-3/h4-6,9,13-14H,7-8H2,1-3H3/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)=59.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.35081  SlogP: 1.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590014  Sterimol/B1: 2.93637  Sterimol/B2: 3.45961  Sterimol/B3: 3.62664
  Sterimol/B4: 6.50488  Sterimol/L: 14.5915 
 
 Surface and Volume Properties
  Accessible surface: 484.405  Positive charged surface: 387.364  Negative charged surface: 97.0406  Volume: 233.25
  Hydrophobic surface: 387.764  Hydrophilic surface: 96.641
 
 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


MMs01871769
IBS-ZINC03882475