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


CHEMDIV-ZINC00244490

 MMsINC code: MMs00845580
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1ccccc1NC(=O)CC
InChI:   InChI=1/C10H11NO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)

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)=40.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.7655  SlogP: 1.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026047  Sterimol/B1: 2.55287  Sterimol/B2: 3.04004  Sterimol/B3: 4.59446
  Sterimol/B4: 5.14874  Sterimol/L: 12.0757 
 
 Surface and Volume Properties
  Accessible surface: 397.044  Positive charged surface: 249.378  Negative charged surface: 147.666  Volume: 180.875
  Hydrophobic surface: 256.376  Hydrophilic surface: 140.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00845581
CHEMDIV-ZINC00244490