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


CHEMBRIDGE-ZINC01148948

 MMsINC code: MMs00672030
Type: Neutral
Formula: C18H17ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])ccc1Oc1cc(ccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H17ClN2O5/c19-16-10-13(21(23)24)6-7-17(16)26-14-4-1-3-12(9-14)18(22)20-11-15-5-2-8-25-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22)/t15-/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)=96.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.796 g/mol  logS: -5.53326  SlogP: 3.9493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041187  Sterimol/B1: 2.31033  Sterimol/B2: 2.50939  Sterimol/B3: 5.41799
  Sterimol/B4: 8.05194  Sterimol/L: 18.8869 
 
 Surface and Volume Properties
  Accessible surface: 626.966  Positive charged surface: 328.035  Negative charged surface: 298.931  Volume: 328.875
  Hydrophobic surface: 494.357  Hydrophilic surface: 132.609
 
 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.