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


MAYBRIDGE-ZINC00372015

 MMsINC code: MMs02147494
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C13H17NO3/c1-9-5-3-6-10(2)13(9)14-11(15)7-4-8-12(16)17/h3,5-6H,4,7-8H2,1-2H3,(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)=50.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.86936  SlogP: 2.49684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533408  Sterimol/B1: 2.30756  Sterimol/B2: 2.50153  Sterimol/B3: 3.8218
  Sterimol/B4: 6.83182  Sterimol/L: 15.4521 
 
 Surface and Volume Properties
  Accessible surface: 470.347  Positive charged surface: 302.66  Negative charged surface: 167.687  Volume: 233.375
  Hydrophobic surface: 342.404  Hydrophilic surface: 127.943
 
 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


MMs02147495
MAYBRIDGE-ZINC00372015