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


ENAMINE-ZINC05050677

 MMsINC code: MMs01579121
Type: Neutral
Formula: C19H20N2O5
SMILES:   O(CC(=O)NC1CCCc2c1cccc2)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C19H20N2O5/c1-25-14-9-10-18(17(11-14)21(23)24)26-12-19(22)20-16-8-4-6-13-5-2-3-7-15(13)16/h2-3,5,7,9-11,16H,4,6,8,12H2,1H3,(H,20,22)/t16-/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)=110.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -5.1172  SlogP: 3.27147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704344  Sterimol/B1: 2.42933  Sterimol/B2: 3.12732  Sterimol/B3: 5.69506
  Sterimol/B4: 5.89069  Sterimol/L: 18.2152 
 
 Surface and Volume Properties
  Accessible surface: 608.817  Positive charged surface: 382.954  Negative charged surface: 225.863  Volume: 328.25
  Hydrophobic surface: 487.937  Hydrophilic surface: 120.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.