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


MAYBRIDGE-ZINC00146597

 MMsINC code: MMs02140737
Type: Neutral
Formula: C13H13NO3
SMILES:   OC(=O)\C=C\C(=O)NC1Cc2c(C1)cccc2
InChI:   InChI=1/C13H13NO3/c15-12(5-6-13(16)17)14-11-7-9-3-1-2-4-10(9)8-11/h1-6,11H,7-8H2,(H,14,15)(H,16,17)/b6-5+

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)=26.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -2.27801  SlogP: 0.91074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315553  Sterimol/B1: 2.96509  Sterimol/B2: 3.2195  Sterimol/B3: 3.37728
  Sterimol/B4: 4.41744  Sterimol/L: 16.6174 
 
 Surface and Volume Properties
  Accessible surface: 468.274  Positive charged surface: 264.734  Negative charged surface: 203.54  Volume: 221.375
  Hydrophobic surface: 319.558  Hydrophilic surface: 148.716
 
 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


MMs02140738
MAYBRIDGE-ZINC00146597