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


MDPI-ZINC01719170

 MMsINC code: MMs02176018
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C)c1cc2c(cc1O)C(N(CC2O)C)Cc1ccccc1
InChI:   InChI=1/C18H21NO3/c1-19-11-17(21)14-10-18(22-2)16(20)9-13(14)15(19)8-12-6-4-3-5-7-12/h3-7,9-10,15,17,20-21H,8,11H2,1-2H3/t15-,17+/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)=121.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.69399  SlogP: 2.85437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299204  Sterimol/B1: 2.8082  Sterimol/B2: 4.00723  Sterimol/B3: 4.51789
  Sterimol/B4: 7.56133  Sterimol/L: 12.5606 
 
 Surface and Volume Properties
  Accessible surface: 510.834  Positive charged surface: 367.12  Negative charged surface: 143.713  Volume: 296.25
  Hydrophobic surface: 412.322  Hydrophilic surface: 98.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02176019
MDPI-ZINC01719170