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


PUBCHEM-ZINC00197599

 MMsINC code: MMs02638452
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C13H17NO3/c1-9-6-7-10(2)11(8-9)14-12(15)4-3-5-13(16)17/h6-8H,3-5H2,1-2H3,(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)=39.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.18281  SlogP: 2.49684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234157  Sterimol/B1: 1.969  Sterimol/B2: 2.7071  Sterimol/B3: 2.79775
  Sterimol/B4: 7.69688  Sterimol/L: 15.466 
 
 Surface and Volume Properties
  Accessible surface: 484.097  Positive charged surface: 312.441  Negative charged surface: 171.656  Volume: 235.25
  Hydrophobic surface: 355.172  Hydrophilic surface: 128.925
 
 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


MMs02638453
PUBCHEM-ZINC00197599