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


PUBCHEM-ZINC06482174

 MMsINC code: MMs03758535
Type: Neutral
Formula: C25H27NO5
SMILES:   O(Cc1ccccc1)C(=O)C(\C=C\C1CCN(C1)C(=O)C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C25H27NO5/c1-30-25(29)23(27)26-15-14-20(17-26)12-13-22(16-19-8-4-2-5-9-19)24(28)31-18-21-10-6-3-7-11-21/h2-13,20,22H,14-18H2,1H3/b13-12+/t20-,22-/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)=111.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.44012  SlogP: 3.43277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428804  Sterimol/B1: 2.83397  Sterimol/B2: 3.55578  Sterimol/B3: 3.83087
  Sterimol/B4: 9.43006  Sterimol/L: 22.3044 
 
 Surface and Volume Properties
  Accessible surface: 752.63  Positive charged surface: 505.845  Negative charged surface: 246.784  Volume: 418
  Hydrophobic surface: 633.274  Hydrophilic surface: 119.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.