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


ENAMINE-ZINC03288181

 MMsINC code: MMs01351678
Type: Neutral
Formula: C21H26N2O7
SMILES:   O(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)CC(=O)c1[nH]c(C)c(C(OCC)=O)c
1C
InChI:   InChI=1/C21H26N2O7/c1-7-28-19(25)15-10(3)17(22-12(15)5)14(24)9-30-21(27)18-11(4)16(13(6)23-18)20(26)29-8-2/h22-23H,7-9H2,1-6H3

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)=84.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.446 g/mol  logS: -3.42374  SlogP: 2.96958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301291  Sterimol/B1: 2.15139  Sterimol/B2: 4.04336  Sterimol/B3: 5.25494
  Sterimol/B4: 6.07708  Sterimol/L: 23.8801 
 
 Surface and Volume Properties
  Accessible surface: 767.466  Positive charged surface: 486.286  Negative charged surface: 281.18  Volume: 395.75
  Hydrophobic surface: 531.93  Hydrophilic surface: 235.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.