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


PUBCHEM-ZINC00398457

 MMsINC code: MMs02674732
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccccc1CC
InChI:   InChI=1/C13H17NO3/c1-2-10-6-3-4-7-11(10)14-12(15)8-5-9-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(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)=37.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.22411  SlogP: 2.44237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347961  Sterimol/B1: 2.23545  Sterimol/B2: 2.54422  Sterimol/B3: 3.48826
  Sterimol/B4: 7.519  Sterimol/L: 15.2728 
 
 Surface and Volume Properties
  Accessible surface: 481.222  Positive charged surface: 307.763  Negative charged surface: 173.459  Volume: 235.375
  Hydrophobic surface: 329.083  Hydrophilic surface: 152.139
 
 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


MMs02674733
PUBCHEM-ZINC00398457