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


PUBCHEM-ZINC04102423

 MMsINC code: MMs03091906
Type: Ionized
Formula: C18H22NO5+
SMILES:   O(C(=O)C)C1C=C2C3[NH+](CC2)Cc2cc(OC)c(O)cc2C3C1O
InChI:   InChI=1/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/p+1/t15-,16-,17+,18+/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)=70.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.376 g/mol  logS: -1.8868  SlogP: 0.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109933  Sterimol/B1: 2.2884  Sterimol/B2: 2.83088  Sterimol/B3: 5.958
  Sterimol/B4: 7.89499  Sterimol/L: 16.1256 
 
 Surface and Volume Properties
  Accessible surface: 561.25  Positive charged surface: 415.288  Negative charged surface: 145.962  Volume: 313.25
  Hydrophobic surface: 402.709  Hydrophilic surface: 158.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03091905
PUBCHEM-ZINC04102423