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


CHEMBRIDGE-ZINC04990198

 MMsINC code: MMs00822537
Type: Ionized
Formula: C21H25ClNO3+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C21H24ClNO3/c1-2-25-21(24)17-6-4-12-23(15-17)14-16-5-3-7-20(13-16)26-19-10-8-18(22)9-11-19/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3/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)=48.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.888 g/mol  logS: -4.79318  SlogP: 3.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610515  Sterimol/B1: 2.36152  Sterimol/B2: 3.42111  Sterimol/B3: 4.20072
  Sterimol/B4: 7.26934  Sterimol/L: 21.6002 
 
 Surface and Volume Properties
  Accessible surface: 678.887  Positive charged surface: 433.15  Negative charged surface: 245.737  Volume: 368.25
  Hydrophobic surface: 606.338  Hydrophilic surface: 72.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00822536
CHEMBRIDGE-ZINC04990198