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


PUBCHEM-ZINC04544007

 MMsINC code: MMs03131641
Type: Neutral
Formula: C20H23NO5
SMILES:   Oc1ccc(cc1)CC(NC(=O)CCc1ccc(O)cc1)C(OCC)=O
InChI:   InChI=1/C20H23NO5/c1-2-26-20(25)18(13-15-5-10-17(23)11-6-15)21-19(24)12-7-14-3-8-16(22)9-4-14/h3-6,8-11,18,22-23H,2,7,12-13H2,1H3,(H,21,24)/t18-/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)=69.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.31525  SlogP: 2.32094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514907  Sterimol/B1: 2.51658  Sterimol/B2: 3.04819  Sterimol/B3: 3.84807
  Sterimol/B4: 11.5708  Sterimol/L: 17.7842 
 
 Surface and Volume Properties
  Accessible surface: 668.984  Positive charged surface: 423.458  Negative charged surface: 245.526  Volume: 348
  Hydrophobic surface: 482.536  Hydrophilic surface: 186.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.