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


CHEMBRIDGE-ZINC04056221

 MMsINC code: MMs00760866
Type: Neutral
Formula: C19H22O5
SMILES:   O1c2cc(OC(C(OC(CC)C)=O)C)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C19H22O5/c1-4-11(2)22-18(20)12(3)23-13-8-9-15-14-6-5-7-16(14)19(21)24-17(15)10-13/h8-12H,4-7H2,1-3H3/t11-,12+/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)=85.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -5.17348  SlogP: 3.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601511  Sterimol/B1: 2.44239  Sterimol/B2: 2.45666  Sterimol/B3: 5.44733
  Sterimol/B4: 6.43788  Sterimol/L: 18.022 
 
 Surface and Volume Properties
  Accessible surface: 602.739  Positive charged surface: 392.682  Negative charged surface: 210.057  Volume: 317.875
  Hydrophobic surface: 446.248  Hydrophilic surface: 156.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.