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


NCID-ZINC01566366

 MMsINC code: MMs02227685
Type: Neutral
Formula: C13H19NO3
SMILES:   O(CCCCCC)c1cc(N)ccc1C(O)=O
InChI:   InChI=1/C13H19NO3/c1-2-3-4-5-8-17-12-9-10(14)6-7-11(12)13(15)16/h6-7,9H,2-5,8,14H2,1H3,(H,15,16)

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)=45.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -3.20018  SlogP: 2.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166758  Sterimol/B1: 2.37765  Sterimol/B2: 2.37957  Sterimol/B3: 5.10915
  Sterimol/B4: 5.49513  Sterimol/L: 16.0135 
 
 Surface and Volume Properties
  Accessible surface: 503.244  Positive charged surface: 367.699  Negative charged surface: 135.545  Volume: 244
  Hydrophobic surface: 329.457  Hydrophilic surface: 173.787
 
 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


MMs02227686
NCID-ZINC01566366