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


CHEMBRIDGE-ZINC04755727

 MMsINC code: MMs00785196
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)CC(CCc1ccccc1)CC(O)=O
InChI:   InChI=1/C13H16O4/c14-12(15)8-11(9-13(16)17)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(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)=39.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.08043  SlogP: 2.18477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833214  Sterimol/B1: 2.48057  Sterimol/B2: 3.68936  Sterimol/B3: 3.78461
  Sterimol/B4: 5.24073  Sterimol/L: 14.4526 
 
 Surface and Volume Properties
  Accessible surface: 455.167  Positive charged surface: 266.705  Negative charged surface: 188.463  Volume: 228.375
  Hydrophobic surface: 289.372  Hydrophilic surface: 165.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00785197
CHEMBRIDGE-ZINC04755727