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


CHEMDIV-ZINC05152849

 MMsINC code: MMs00993457
Type: Ionized
Formula: C27H32NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(Cc1ccccc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H31NO3/c1-30-25-14-12-24(13-15-25)27(29,20-22-8-4-2-5-9-22)26(23-10-6-3-7-11-23)21-28-16-18-31-19-17-28/h2-15,26,29H,16-21H2,1H3/p+1/t26-,27+/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)=134.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.557 g/mol  logS: -4.90456  SlogP: 3.13587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176014  Sterimol/B1: 2.16011  Sterimol/B2: 3.4549  Sterimol/B3: 6.35313
  Sterimol/B4: 9.99417  Sterimol/L: 15.5601 
 
 Surface and Volume Properties
  Accessible surface: 699.759  Positive charged surface: 521.749  Negative charged surface: 178.009  Volume: 438.875
  Hydrophobic surface: 650.862  Hydrophilic surface: 48.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00993456
CHEMDIV-ZINC05152849