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


PUBCHEM-ZINC01853508

 MMsINC code: MMs02827086
Type: Ionized
Formula: C16H18NO4+
SMILES:   O(C)c1cc(ccc1O)C1[NH2+]CC(O)c2c1ccc(O)c2
InChI:   InChI=1/C16H17NO4/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16/h2-7,14,16-20H,8H2,1H3/p+1/t14-,16+/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)=68.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.323 g/mol  logS: -2.11523  SlogP: 0.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15646  Sterimol/B1: 2.16583  Sterimol/B2: 4.65372  Sterimol/B3: 5.55971
  Sterimol/B4: 6.43541  Sterimol/L: 13.606 
 
 Surface and Volume Properties
  Accessible surface: 510.323  Positive charged surface: 371.06  Negative charged surface: 139.263  Volume: 271.375
  Hydrophobic surface: 338.365  Hydrophilic surface: 171.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02827085
PUBCHEM-ZINC01853508