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


MDPI-ZINC03847375

 MMsINC code: MMs02180874
Type: Ionized
Formula: C19H24NO4+
SMILES:   O(C)c1ccc(cc1O)CC1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C19H23NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-5,9-11,15,20-21H,6-8H2,1-3H3/p+1/t15-/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)=88.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -2.90342  SlogP: 1.91674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575764  Sterimol/B1: 2.66688  Sterimol/B2: 4.90538  Sterimol/B3: 5.57265
  Sterimol/B4: 5.58757  Sterimol/L: 18.759 
 
 Surface and Volume Properties
  Accessible surface: 605.68  Positive charged surface: 493.398  Negative charged surface: 112.282  Volume: 329.75
  Hydrophobic surface: 518.252  Hydrophilic surface: 87.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02180873
MDPI-ZINC03847375