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


PUBCHEM-ZINC05835424

 MMsINC code: MMs03407748
Type: Neutral
Formula: C7H9NO3
SMILES:   OC1C=CC=C(C(O)=O)C1N
InChI:   InChI=1/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1

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)=22.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.24527  SlogP: -0.7446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289187  Sterimol/B1: 2.53836  Sterimol/B2: 2.91957  Sterimol/B3: 4.20753
  Sterimol/B4: 5.04114  Sterimol/L: 9.69684 
 
 Surface and Volume Properties
  Accessible surface: 325.189  Positive charged surface: 212.763  Negative charged surface: 112.426  Volume: 140.5
  Hydrophobic surface: 122.049  Hydrophilic surface: 203.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03407749
PUBCHEM-ZINC05835424