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


MAYBRIDGE-ZINC00146589

 MMsINC code: MMs02140731
Type: Neutral
Formula: C13H15NO3
SMILES:   OC(=O)CCC(=O)NC1Cc2c(C1)cccc2
InChI:   InChI=1/C13H15NO3/c15-12(5-6-13(16)17)14-11-7-9-3-1-2-4-10(9)8-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)

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)=27.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -1.53603  SlogP: 1.13474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319043  Sterimol/B1: 2.96796  Sterimol/B2: 3.10044  Sterimol/B3: 3.40107
  Sterimol/B4: 4.404  Sterimol/L: 16.6669 
 
 Surface and Volume Properties
  Accessible surface: 474.738  Positive charged surface: 299.231  Negative charged surface: 175.507  Volume: 225
  Hydrophobic surface: 332.561  Hydrophilic surface: 142.177
 
 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


MMs02140732
MAYBRIDGE-ZINC00146589