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


MDPI-ZINC02032106

 MMsINC code: MMs02176218
Type: Ionized
Formula: C18H22NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2Cc1ccc(O)cc1
InChI:   InChI=1/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/p+1/t16-/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)=78.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.85304  SlogP: 1.90814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657197  Sterimol/B1: 3.39022  Sterimol/B2: 3.873  Sterimol/B3: 4.22561
  Sterimol/B4: 6.83978  Sterimol/L: 17.1942 
 
 Surface and Volume Properties
  Accessible surface: 564.25  Positive charged surface: 434.592  Negative charged surface: 129.657  Volume: 304.625
  Hydrophobic surface: 475.879  Hydrophilic surface: 88.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02176217
MDPI-ZINC02032106