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


PUBCHEM-ZINC03870308

 MMsINC code: MMs03079457
Type: Neutral
Formula: C8H9NO3
SMILES:   Oc1cc(ccc1)C(N)C(O)=O
InChI:   InChI=1/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12)/t7-/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)=47.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.68369  SlogP: 0.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194422  Sterimol/B1: 2.40666  Sterimol/B2: 2.48162  Sterimol/B3: 3.9074
  Sterimol/B4: 5.2383  Sterimol/L: 9.75897 
 
 Surface and Volume Properties
  Accessible surface: 350.223  Positive charged surface: 207.65  Negative charged surface: 142.572  Volume: 151.875
  Hydrophobic surface: 153.621  Hydrophilic surface: 196.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03079458
PUBCHEM-ZINC03870308