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


PEPTECH-ZINC02585875

 MMsINC code: MMs02616892
Type: Ionized
Formula: C26H24NO6-
SMILES:   O(C)c1c(cccc1OC)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C26H25NO6/c1-31-23-13-7-12-20(25(23)32-2)22(14-24(28)29)27-26(30)33-15-21-18-10-5-3-8-16(18)17-9-4-6-11-19(17)21/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)/p-1/t22-/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)=77.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.479 g/mol  logS: -6.09951  SlogP: 3.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152847  Sterimol/B1: 2.40357  Sterimol/B2: 3.99283  Sterimol/B3: 7.29873
  Sterimol/B4: 7.91693  Sterimol/L: 18.1173 
 
 Surface and Volume Properties
  Accessible surface: 736.426  Positive charged surface: 451.722  Negative charged surface: 273.593  Volume: 425.25
  Hydrophobic surface: 607.451  Hydrophilic surface: 128.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02616891
PEPTECH-ZINC02585875