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


PUBCHEM-ZINC06855433

 MMsINC code: MMs03875262
Type: Neutral
Formula: C6H7NO2
SMILES:   o1cccc1C(NO)=C
InChI:   InChI=1/C6H7NO2/c1-5(7-8)6-3-2-4-9-6/h2-4,7-8H,1H2

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)=31.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -1.16654  SlogP: 1.2291  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.06001e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09763  Sterimol/B3: 2.30552
  Sterimol/B4: 4.90003  Sterimol/L: 10.2878 
 
 Surface and Volume Properties
  Accessible surface: 300.747  Positive charged surface: 156.573  Negative charged surface: 144.175  Volume: 120.625
  Hydrophobic surface: 176.406  Hydrophilic surface: 124.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.