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


PUBCHEM-ZINC03766480

 MMsINC code: MMs03074915
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCNCCO)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,19,23,25-26H,11-14H2,1H3/b20-18-/t19-/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)=113.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.47738  SlogP: 1.7943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111246  Sterimol/B1: 2.33119  Sterimol/B2: 3.95258  Sterimol/B3: 5.06769
  Sterimol/B4: 8.93348  Sterimol/L: 16.6797 
 
 Surface and Volume Properties
  Accessible surface: 632.866  Positive charged surface: 441.701  Negative charged surface: 191.165  Volume: 375.375
  Hydrophobic surface: 443.285  Hydrophilic surface: 189.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs03074914
PUBCHEM-ZINC03766480