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


CHEMBLOCK-ZINC04580850

 MMsINC code: MMs00559328
Type: Ionized
Formula: C22H26NO7-
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1
InChI:   InChI=1/C22H27NO7/c1-13(2)30-16-8-6-14(7-9-16)17(12-20(24)25)23-22(26)15-10-18(27-3)21(29-5)19(11-15)28-4/h6-11,13,17H,12H2,1-5H3,(H,23,26)(H,24,25)/p-1/t17-/m0/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)=86.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.45 g/mol  logS: -4.29306  SlogP: 2.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138235  Sterimol/B1: 2.45528  Sterimol/B2: 3.4146  Sterimol/B3: 6.59888
  Sterimol/B4: 9.36496  Sterimol/L: 17.8303 
 
 Surface and Volume Properties
  Accessible surface: 735.18  Positive charged surface: 515.722  Negative charged surface: 219.458  Volume: 401.125
  Hydrophobic surface: 552.308  Hydrophilic surface: 182.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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:  
   
Parent related molecule:


MMs00559327
CHEMBLOCK-ZINC04580850