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


CHEMBRIDGE-ZINC04028031

MMsINC code: MMs00759973

Type: Neutral
Formula: C18H20O5
SMILES:   O1c2c(C3=C(CCC3)C1=O)ccc(OCC(OC(C)C)=O)c2C
InChI:   InChI=1/C18H20O5/c1-10(2)22-16(19)9-21-15-8-7-13-12-5-4-6-14(12)18(20)23-17(13)11(15)3/h7-8,10H,4-6,9H2,1-3H3

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)=83.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -4.80497  SlogP: 3.18192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243082  Sterimol/B1: 2.13476  Sterimol/B2: 3.11513  Sterimol/B3: 3.52855
  Sterimol/B4: 6.92775  Sterimol/L: 17.9858 
 
 Surface and Volume Properties
  Accessible surface: 583.356  Positive charged surface: 393.124  Negative charged surface: 190.231  Volume: 303.75
  Hydrophobic surface: 448.787  Hydrophilic surface: 134.569
 
 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.