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


CHEMBRIDGE-ZINC04977483

 MMsINC code: MMs00816560
Type: Ionized
Formula: C18H22NO3+
SMILES:   O(C)c1cc2CC[NH+](Cc2cc1OC)Cc1cc(O)ccc1
InChI:   InChI=1/C18H21NO3/c1-21-17-9-14-6-7-19(12-15(14)10-18(17)22-2)11-13-4-3-5-16(20)8-13/h3-5,8-10,20H,6-7,11-12H2,1-2H3/p+1

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)=70.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.92252  SlogP: 2.08337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844616  Sterimol/B1: 3.65965  Sterimol/B2: 4.11848  Sterimol/B3: 4.21145
  Sterimol/B4: 6.83649  Sterimol/L: 15.8412 
 
 Surface and Volume Properties
  Accessible surface: 566.169  Positive charged surface: 434.754  Negative charged surface: 131.415  Volume: 306
  Hydrophobic surface: 486.015  Hydrophilic surface: 80.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00816559
CHEMBRIDGE-ZINC04977483