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


ENAMINE-ZINC03372728

 MMsINC code: MMs01402735
Type: Ionized
Formula: C21H20NO4-
SMILES:   O1c2c(cccc2)/C(=N/C(C(C)C)C(=O)[O-])/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-13(2)20(21(23)24)22-17-12-19(14-8-10-15(25-3)11-9-14)26-18-7-5-4-6-16(17)18/h4-13,20H,1-3H3,(H,23,24)/p-1/b22-17+/t20-/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)=102.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -5.68068  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632782  Sterimol/B1: 2.22975  Sterimol/B2: 3.87373  Sterimol/B3: 5.92526
  Sterimol/B4: 9.14585  Sterimol/L: 16.2402 
 
 Surface and Volume Properties
  Accessible surface: 627.268  Positive charged surface: 384.513  Negative charged surface: 242.755  Volume: 342
  Hydrophobic surface: 508.889  Hydrophilic surface: 118.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01402734
ENAMINE-ZINC03372728