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


PUBCHEM-ZINC03679924

 MMsINC code: MMs03040648
Type: Neutral
Formula: C9H10INO2
SMILES:   Ic1cc(ccc1)CC(N)C(O)=O
InChI:   InChI=1/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/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)=41.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.088 g/mol  logS: -2.09863  SlogP: 1.24557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829985  Sterimol/B1: 2.40382  Sterimol/B2: 2.77019  Sterimol/B3: 3.35012
  Sterimol/B4: 6.47405  Sterimol/L: 12.1486 
 
 Surface and Volume Properties
  Accessible surface: 407.554  Positive charged surface: 190.602  Negative charged surface: 216.952  Volume: 194.25
  Hydrophobic surface: 269.525  Hydrophilic surface: 138.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.