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


ASINEX-ZINC04384237

 MMsINC code: MMs00328826
Type: Neutral
Formula: C12H13NO3
SMILES:   O(CC)c1cc2cc(n(c2cc1)C)C(O)=O
InChI:   InChI=1/C12H13NO3/c1-3-16-9-4-5-10-8(6-9)7-11(12(14)15)13(10)2/h4-7H,3H2,1-2H3,(H,14,15)

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)=30.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.0687  SlogP: 2.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013055  Sterimol/B1: 2.3762  Sterimol/B2: 2.5141  Sterimol/B3: 3.91061
  Sterimol/B4: 4.33636  Sterimol/L: 15.068 
 
 Surface and Volume Properties
  Accessible surface: 438.046  Positive charged surface: 283.644  Negative charged surface: 148.461  Volume: 211.125
  Hydrophobic surface: 310.461  Hydrophilic surface: 127.585
 
 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


MMs00328827
ASINEX-ZINC04384237