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


ENAMINE-ZINC05207930

 MMsINC code: MMs01596160
Type: Neutral
Formula: C20H21ClN2O6
SMILES:   Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NC(C(C)C)C)=O)cc1
InChI:   InChI=1/C20H21ClN2O6/c1-12(2)13(3)22-19(24)11-28-20(25)14-4-7-16(8-5-14)29-18-9-6-15(21)10-17(18)23(26)27/h4-10,12-13H,11H2,1-3H3,(H,22,24)/t13-/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)=104.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.849 g/mol  logS: -6.30437  SlogP: 4.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442443  Sterimol/B1: 2.12539  Sterimol/B2: 4.1042  Sterimol/B3: 4.20047
  Sterimol/B4: 6.39379  Sterimol/L: 21.716 
 
 Surface and Volume Properties
  Accessible surface: 705.187  Positive charged surface: 363.081  Negative charged surface: 342.106  Volume: 376.375
  Hydrophobic surface: 492.852  Hydrophilic surface: 212.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.