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


CHEMBLOCK-ZINC00106411

 MMsINC code: MMs00498422
Type: Ionized
Formula: C7H8NO2-
SMILES:   O=C([O-])C(n1cccc1)C
InChI:   InChI=1/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)/p-1/t6-/m1/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)=16.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.146 g/mol  logS: -0.30561  SlogP: -0.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27329  Sterimol/B1: 2.31236  Sterimol/B2: 3.54576  Sterimol/B3: 3.56705
  Sterimol/B4: 5.44291  Sterimol/L: 9.34928 
 
 Surface and Volume Properties
  Accessible surface: 312.708  Positive charged surface: 155.397  Negative charged surface: 157.312  Volume: 135.375
  Hydrophobic surface: 185.482  Hydrophilic surface: 127.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs00498421
CHEMBLOCK-ZINC00106411