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


PUBCHEM-ZINC06382287

 MMsINC code: MMs03697001
Type: Tautomer
Formula: C23H25NO5
SMILES:   Oc1ccc(cc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)C
InChI:   InChI=1/C23H25NO5/c1-14-5-6-15(2)18(13-14)21(26)19-20(16-7-9-17(25)10-8-16)24(11-4-12-29-3)23(28)22(19)27/h5-10,13,20,25-26H,4,11-12H2,1-3H3/b21-19+/t20-/m0/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)=105.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.7929  SlogP: 3.56274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0738563  Sterimol/B1: 1.99548  Sterimol/B2: 3.59712  Sterimol/B3: 4.1181
  Sterimol/B4: 11.0561  Sterimol/L: 17.4149 
 
 Surface and Volume Properties
  Accessible surface: 667.329  Positive charged surface: 442.956  Negative charged surface: 224.374  Volume: 381.625
  Hydrophobic surface: 526.978  Hydrophilic surface: 140.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03696998
PUBCHEM-ZINC06382287