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


CHEMBLOCK-ZINC06658102

 MMsINC code: MMs00581562
Type: Ionized
Formula: C16H20NO6-
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CC)C(=O)CC1C(=O)[O-]
InChI:   InChI=1/C16H21NO6/c1-5-17-13(18)8-10(16(19)20)14(17)9-6-11(21-2)15(23-4)12(7-9)22-3/h6-7,10,14H,5,8H2,1-4H3,(H,19,20)/p-1/t10-,14+/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)=56.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.337 g/mol  logS: -1.9469  SlogP: 0.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307023  Sterimol/B1: 2.55024  Sterimol/B2: 4.8112  Sterimol/B3: 6.78029
  Sterimol/B4: 8.2613  Sterimol/L: 13.4299 
 
 Surface and Volume Properties
  Accessible surface: 548.954  Positive charged surface: 412.068  Negative charged surface: 136.886  Volume: 301.25
  Hydrophobic surface: 395.878  Hydrophilic surface: 153.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00581561
CHEMBLOCK-ZINC06658102