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


NCID-ZINC05723016

 MMsINC code: MMs02489777
Type: Neutral
Formula: C7H7NO3
SMILES:   Oc1cc(ccc1O)\C=N/O
InChI:   InChI=1/C7H7NO3/c9-6-2-1-5(4-8-11)3-7(6)10/h1-4,9-11H/b8-4-

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)=72.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -0.48231  SlogP: 0.9059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121824  Sterimol/B1: 2.097  Sterimol/B2: 2.42788  Sterimol/B3: 3.19766
  Sterimol/B4: 4.70486  Sterimol/L: 9.96114 
 
 Surface and Volume Properties
  Accessible surface: 320.821  Positive charged surface: 204.884  Negative charged surface: 115.937  Volume: 135.375
  Hydrophobic surface: 130.066  Hydrophilic surface: 190.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.