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


MDPI-ZINC03847479

 MMsINC code: MMs02181000
Type: Ionized
Formula: C18H22NO3+
SMILES:   O(C)c1cc2c(cc1O)CC[NH2+]C2Cc1ccc(OC)cc1
InChI:   InChI=1/C18H21NO3/c1-21-14-5-3-12(4-6-14)9-16-15-11-18(22-2)17(20)10-13(15)7-8-19-16/h3-6,10-11,16,19-20H,7-9H2,1-2H3/p+1/t16-/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)=71.348 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: 0.0603185  Sterimol/B1: 3.30257  Sterimol/B2: 4.09476  Sterimol/B3: 5.11155
  Sterimol/B4: 5.5132  Sterimol/L: 17.1688 
 
 Surface and Volume Properties
  Accessible surface: 560.199  Positive charged surface: 430.86  Negative charged surface: 129.339  Volume: 302.75
  Hydrophobic surface: 478.648  Hydrophilic surface: 81.551
 
 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:


MMs02180999
MDPI-ZINC03847479