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


PEPTECH-ZINC02585882

 MMsINC code: MMs02616901
Type: Neutral
Formula: C28H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H23NO4/c30-27(31)16-26(20-14-13-18-7-1-2-8-19(18)15-20)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/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)=84.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -7.61618  SlogP: 5.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931011  Sterimol/B1: 2.12235  Sterimol/B2: 5.45805  Sterimol/B3: 5.99178
  Sterimol/B4: 8.20761  Sterimol/L: 20.0599 
 
 Surface and Volume Properties
  Accessible surface: 737.393  Positive charged surface: 404.008  Negative charged surface: 312.305  Volume: 420
  Hydrophobic surface: 611.069  Hydrophilic surface: 126.324
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02616902
PEPTECH-ZINC02585882