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


PUBCHEM-ZINC05699354

 MMsINC code: MMs03352491
Type: Ionized
Formula: C22H28NO3+
SMILES:   O(CC1CCC[NH+](C1)C)C(=O)C(O)(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-23-14-8-11-19(16-23)17-26-21(24)22(25,20-12-6-3-7-13-20)15-18-9-4-2-5-10-18/h2-7,9-10,12-13,19,25H,8,11,14-17H2,1H3/p+1/t19-,22+/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)=76.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.47 g/mol  logS: -3.89565  SlogP: 1.89627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189218  Sterimol/B1: 2.19782  Sterimol/B2: 6.2946  Sterimol/B3: 6.7459
  Sterimol/B4: 7.08452  Sterimol/L: 14.1889 
 
 Surface and Volume Properties
  Accessible surface: 647.2  Positive charged surface: 456.339  Negative charged surface: 190.861  Volume: 371.125
  Hydrophobic surface: 578.397  Hydrophilic surface: 68.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03352490
PUBCHEM-ZINC05699354