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


PEPTECH-ZINC02385794

 MMsINC code: MMs02616247
Type: Neutral
Formula: C27H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)C\C=C\c1ccccc1
InChI:   InChI=1/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/b11-8+/t20-/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)=79.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.5 g/mol  logS: -6.43949  SlogP: 5.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974149  Sterimol/B1: 2.52821  Sterimol/B2: 3.96685  Sterimol/B3: 5.06498
  Sterimol/B4: 11.2145  Sterimol/L: 18.3246 
 
 Surface and Volume Properties
  Accessible surface: 754.283  Positive charged surface: 423.248  Negative charged surface: 321.975  Volume: 423.375
  Hydrophobic surface: 615.33  Hydrophilic surface: 138.953
 
 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


MMs02616248
PEPTECH-ZINC02385794