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


PUBCHEM-ZINC06170095

 MMsINC code: MMs03578424
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C21H22N2O5/c1-13-18(20(25)28-11-10-14-6-4-3-5-7-14)19(23-21(26)22-13)15-8-9-16(24)17(12-15)27-2/h3-9,12,18-19,24H,1,10-11H2,2H3,(H2,22,23,26)/t18-,19+/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)=79.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.7653  SlogP: 2.76597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601159  Sterimol/B1: 2.34738  Sterimol/B2: 4.01734  Sterimol/B3: 4.34086
  Sterimol/B4: 8.57697  Sterimol/L: 19.2264 
 
 Surface and Volume Properties
  Accessible surface: 671.533  Positive charged surface: 436.379  Negative charged surface: 235.154  Volume: 360.75
  Hydrophobic surface: 474.757  Hydrophilic surface: 196.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.