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


ACDBLOCKS-ZINC04234970

 MMsINC code: MMs00002271
Type: Neutral
Formula: C13H15NO4
SMILES:   O(CC)c1cc(OCC)cc2[nH]c(cc12)C(O)=O
InChI:   InChI=1/C13H15NO4/c1-3-17-8-5-10-9(12(6-8)18-4-2)7-11(14-10)13(15)16/h5-7,14H,3-4H2,1-2H3,(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)=36.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.55228  SlogP: 2.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190716  Sterimol/B1: 2.27193  Sterimol/B2: 2.37514  Sterimol/B3: 2.37669
  Sterimol/B4: 8.52872  Sterimol/L: 14.9199 
 
 Surface and Volume Properties
  Accessible surface: 492.614  Positive charged surface: 321.172  Negative charged surface: 165.746  Volume: 236
  Hydrophobic surface: 307.605  Hydrophilic surface: 185.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00002272
ACDBLOCKS-ZINC04234970