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


PUBCHEM-ZINC02525835

 MMsINC code: MMs02893534
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)CCCc1cc(N)ccc1
InChI:   InChI=1/C10H13NO2/c11-9-5-1-3-8(7-9)4-2-6-10(12)13/h1,3,5,7H,2,4,6,11H2,(H,12,13)

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)=23.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.53377  SlogP: 1.67607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789116  Sterimol/B1: 2.44385  Sterimol/B2: 3.19197  Sterimol/B3: 3.61976
  Sterimol/B4: 5.68092  Sterimol/L: 13.032 
 
 Surface and Volume Properties
  Accessible surface: 401.192  Positive charged surface: 259.504  Negative charged surface: 141.688  Volume: 179.625
  Hydrophobic surface: 240.767  Hydrophilic surface: 160.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02893535
PUBCHEM-ZINC02525835