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


PEPTECH-ZINC02529152

 MMsINC code: MMs02616633
Type: Neutral
Formula: C22H19NO5
SMILES:   o1cccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C22H19NO5/c24-21(25)12-19(20-10-5-11-27-20)23-22(26)28-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,26)(H,24,25)/t19-/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)=51.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.396 g/mol  logS: -5.48987  SlogP: 4.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129301  Sterimol/B1: 3.52767  Sterimol/B2: 3.58722  Sterimol/B3: 5.50653
  Sterimol/B4: 7.26247  Sterimol/L: 15.7394 
 
 Surface and Volume Properties
  Accessible surface: 655.892  Positive charged surface: 355.407  Negative charged surface: 290.753  Volume: 354
  Hydrophobic surface: 517.894  Hydrophilic surface: 137.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02616634
PEPTECH-ZINC02529152