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


ENAMINE-ZINC04237647

 MMsINC code: MMs01536568
Type: Ionized
Formula: C20H20NO4-
SMILES:   O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(C3CC(C)=C)c1ccc(cc1)C
InChI:   InChI=1/C20H21NO4/c1-11(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-12(3)5-7-13/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/p-1/t14-,15+,16+,17-,20-/m1/s1

Download   format file 
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)=105.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.383 g/mol  logS: -3.84113  SlogP: 1.36612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133618  Sterimol/B1: 3.25043  Sterimol/B2: 3.53681  Sterimol/B3: 4.37136
  Sterimol/B4: 7.69636  Sterimol/L: 14.9072 
 
 Surface and Volume Properties
  Accessible surface: 555.076  Positive charged surface: 316.297  Negative charged surface: 238.78  Volume: 325.125
  Hydrophobic surface: 387.986  Hydrophilic surface: 167.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs01536567
ENAMINE-ZINC04237647