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


ASINEX-ZINC04151972

 MMsINC code: MMs00311227
Type: Neutral
Formula: C18H20O5
SMILES:   O1c2cc(OC(C(O)=O)C)c(cc2C2=C(CCCC2)C1=O)CC
InChI:   InChI=1/C18H20O5/c1-3-11-8-14-12-6-4-5-7-13(12)18(21)23-16(14)9-15(11)22-10(2)17(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1

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)=74.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -5.09587  SlogP: 3.34747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503427  Sterimol/B1: 2.19632  Sterimol/B2: 2.43845  Sterimol/B3: 4.09408
  Sterimol/B4: 8.51927  Sterimol/L: 16.0402 
 
 Surface and Volume Properties
  Accessible surface: 547.03  Positive charged surface: 362.539  Negative charged surface: 184.491  Volume: 299
  Hydrophobic surface: 357.686  Hydrophilic surface: 189.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00311228
ASINEX-ZINC04151972