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


SIAL-ZINC00389942

 MMsINC code: MMs03911934
Type: Neutral
Formula: C11H12N2O3
SMILES:   Oc1ccccc1-c1[n+]([O-])c(C)c(n1O)C
InChI:   InChI=1/C11H12N2O3/c1-7-8(2)13(16)11(12(7)15)9-5-3-4-6-10(9)14/h3-6,14-15H,1-2H3

Download   format file 
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)=53.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.88734  SlogP: 1.34824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748768  Sterimol/B1: 2.67219  Sterimol/B2: 2.91732  Sterimol/B3: 3.51154
  Sterimol/B4: 5.3774  Sterimol/L: 12.4432 
 
 Surface and Volume Properties
  Accessible surface: 421.028  Positive charged surface: 238.155  Negative charged surface: 182.873  Volume: 206.375
  Hydrophobic surface: 296.948  Hydrophilic surface: 124.08
 
 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: no related molecules available.