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


PEPTECH-ZINC02529154

 MMsINC code: MMs02616637
Type: Neutral
Formula: C26H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCc1ccccc1)C(O)=O
InChI:   InChI=1/C26H25NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-7,9-10,12-15,23-24H,8,11,16-17H2,(H,27,30)(H,28,29)/t24-/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)=83.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.63484  SlogP: 5.00117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104015  Sterimol/B1: 2.49862  Sterimol/B2: 3.59036  Sterimol/B3: 5.1961
  Sterimol/B4: 9.76865  Sterimol/L: 18.05 
 
 Surface and Volume Properties
  Accessible surface: 738.703  Positive charged surface: 423.354  Negative charged surface: 306.624  Volume: 410
  Hydrophobic surface: 610.367  Hydrophilic surface: 128.336
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02616638
PEPTECH-ZINC02529154