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


PUBCHEM-ZINC03936634

 MMsINC code: MMs03084851
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(C(=O)c1ccc(O)cc1)C1CCCNCC1NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/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)=97.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.3025  SlogP: 1.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972226  Sterimol/B1: 2.57344  Sterimol/B2: 2.80556  Sterimol/B3: 4.13574
  Sterimol/B4: 11.2434  Sterimol/L: 14.2763 
 
 Surface and Volume Properties
  Accessible surface: 625.172  Positive charged surface: 403.981  Negative charged surface: 221.191  Volume: 346.625
  Hydrophobic surface: 436.759  Hydrophilic surface: 188.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03084852
PUBCHEM-ZINC03936634