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


CHEMBRIDGE-ZINC02898932

 MMsINC code: MMs00738459
Type: Neutral
Formula: C17H18O5
SMILES:   O1c2c(ccc(OCC(OCC=C)=O)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C17H18O5/c1-5-8-20-15(18)9-21-14-7-6-13-10(2)11(3)17(19)22-16(13)12(14)4/h5-7H,1,8-9H2,2-4H3

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)=88.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.326 g/mol  logS: -4.2336  SlogP: 2.81542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0125614  Sterimol/B1: 1.9722  Sterimol/B2: 2.62718  Sterimol/B3: 2.6417
  Sterimol/B4: 7.12038  Sterimol/L: 18.9409 
 
 Surface and Volume Properties
  Accessible surface: 568.298  Positive charged surface: 345.02  Negative charged surface: 223.278  Volume: 290.625
  Hydrophobic surface: 407.44  Hydrophilic surface: 160.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.