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


CHEMBLOCK-ZINC06668865

 MMsINC code: MMs00583168
Type: Neutral
Formula: C12H17NO4
SMILES:   o1nc(cc1C1(O)CCCCC1)C(OCC)=O
InChI:   InChI=1/C12H17NO4/c1-2-16-11(14)9-8-10(17-13-9)12(15)6-4-3-5-7-12/h8,15H,2-7H2,1H3

Download   format file 
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)=47.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -2.28817  SlogP: 2.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503321  Sterimol/B1: 2.76714  Sterimol/B2: 2.84823  Sterimol/B3: 3.66892
  Sterimol/B4: 4.07753  Sterimol/L: 16.2555 
 
 Surface and Volume Properties
  Accessible surface: 467.676  Positive charged surface: 317.357  Negative charged surface: 150.319  Volume: 226.625
  Hydrophobic surface: 337.826  Hydrophilic surface: 129.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.