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


PUBCHEM-ZINC00338330

 MMsINC code: MMs02658490
Type: Neutral
Formula: C17H16O5
SMILES:   O1c2c(C=CC1=O)c(OCC=C(C)C)c1c(occ1)c2OC
InChI:   InChI=1/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3

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)=94.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.31 g/mol  logS: -5.47412  SlogP: 3.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459674  Sterimol/B1: 2.34034  Sterimol/B2: 4.4247  Sterimol/B3: 5.42466
  Sterimol/B4: 6.88171  Sterimol/L: 15.4792 
 
 Surface and Volume Properties
  Accessible surface: 536.983  Positive charged surface: 327.196  Negative charged surface: 205.141  Volume: 282.125
  Hydrophobic surface: 435.604  Hydrophilic surface: 101.379
 
 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.