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


CHEMBRIDGE-ZINC02573265

 MMsINC code: MMs00712424
Type: Neutral
Formula: C10H9NO2
SMILES:   O=C1c2cc(ccc2NC1=O)CC
InChI:   InChI=1/C10H9NO2/c1-2-6-3-4-8-7(5-6)9(12)10(13)11-8/h3-5H,2H2,1H3,(H,11,12,13)

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)=46.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -3.02986  SlogP: 1.38377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057558  Sterimol/B1: 2.07328  Sterimol/B2: 3.42896  Sterimol/B3: 4.05706
  Sterimol/B4: 4.60995  Sterimol/L: 12.2023 
 
 Surface and Volume Properties
  Accessible surface: 360.148  Positive charged surface: 205.835  Negative charged surface: 154.313  Volume: 165.25
  Hydrophobic surface: 203.186  Hydrophilic surface: 156.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.